diff --git a/.github/workflows/build.yaml b/.github/workflows/build.yaml index 76430122..7824e8b9 100644 --- a/.github/workflows/build.yaml +++ b/.github/workflows/build.yaml @@ -17,7 +17,7 @@ jobs: strategy: matrix: python-version: [3.8, 3.9] - torch: [1.12.0, 1.13.0] + torch: [1.12.0, 1.13.0, 2.0.0] #include: # - torch: 1.6.0 # torchvision: 0.7.0 @@ -62,11 +62,15 @@ jobs: # run: source activate graphein-dev - name: Install DSSP run: conda install -c salilab dssp + - name: Install mmseqs + run: mamba install -c conda-forge -c bioconda mmseqs2 - name: Install PyTorch - run: conda install -c pytorch pytorch==${{matrix.torch}} cpuonly + run: mamba install -c pytorch pytorch==${{matrix.torch}} cpuonly #run: pip install torch==${{matrix.torch}}+cpu torchvision==${{matrix.torchvision}}+cpu -f https://download.pytorch.org/whl/torch_stable.html - name: Install PyG - run: conda install -c pyg pyg + run: mamba install -c pyg pyg + - name: Install torch-cluster + run: mamba install pytorch-cluster -c pyg - name: Install BLAST run: sudo apt install ncbi-blast+ - name: Install Graphein diff --git a/.github/workflows/minimal__install.yaml b/.github/workflows/minimal__install.yaml index 8a8d7683..9a6d3e51 100644 --- a/.github/workflows/minimal__install.yaml +++ b/.github/workflows/minimal__install.yaml @@ -25,7 +25,7 @@ jobs: strategy: matrix: - python-version: [3.7, 3.8, 3.9, 3.11] + python-version: [3.8, 3.9, 3.11] steps: - name: Checkout repository uses: actions/checkout@v3 @@ -45,6 +45,6 @@ jobs: - name: Install Dev Dependencies run: pip install -r .requirements/dev.in - name: Run unit tests and generate coverage report - run: pytest . --ignore-glob="tests/protein/tensor" + run: pytest . --ignore-glob="tests/protein/tensor" --ignore="tests/ml/test_conversion.py" --ignore="tests/ml/test_torch_geometric_dataset.py" - name: Test notebook execution - run: pytest --nbval-lax notebooks/ --current-env --ignore-glob="notebooks/dataloader_tutorial.ipynb" --ignore-glob="notebooks/higher_order_graphs.ipynb" --ignore-glob="notebooks/protein_graph_analytics.ipynb" --ignore-glob="notebooks/subgraphing_tutorial.ipynb" --ignore-glob="notebooks/splitting_a_dataset.ipynb" --ignore-glob="notebooks/protein_tensors.ipynb" --ignore-glob="notebooks/datasets_and_dataloaders.ipynb" --ignore-glob="notebooks/foldcomp.ipynb" + run: pytest --nbval-lax notebooks/ --current-env --ignore-glob="notebooks/dataloader_tutorial.ipynb" --ignore-glob="notebooks/higher_order_graphs.ipynb" --ignore-glob="notebooks/protein_graph_analytics.ipynb" --ignore-glob="notebooks/subgraphing_tutorial.ipynb" --ignore-glob="notebooks/splitting_a_dataset.ipynb" --ignore-glob="notebooks/protein_tensors.ipynb" --ignore-glob="notebooks/datasets_and_dataloaders.ipynb" --ignore-glob="notebooks/foldcomp.ipynb" --ignore-glob="notebooks/creating_datasets_from_the_pdb.ipynb" diff --git a/.gitignore b/.gitignore index 9fc11a98..941201e0 100644 --- a/.gitignore +++ b/.gitignore @@ -145,6 +145,31 @@ dmypy.json # Local test files datasets/examples/* *.ent +*.pdb +*.pt +*.dbn +*.cif *.zip +*.mol2 datasets/regnetwork/human notebooks/lightning_logs +pdb/ +cc-to-pdb.tdd +entries.idx +pdb_cluster_all_seqs.fasta +pdb_cluster_cluster.tsv +pdb_cluster_rep_seq_id_*_c_*.fasta +pdb_bundle_index.txt +pdb_entry_type.txt +pdb_seqres.txt +pdb_seqres.txt.gz +pdb.fasta +resolu.idx +source.idx + +# Foldcomp files +afdb_swissprot_v4 +afdb_swissprot_v4.* + +# Local test directories +tmp/ diff --git a/.requirements/base.in b/.requirements/base.in index 832cfd96..5f29ea18 100644 --- a/.requirements/base.in +++ b/.requirements/base.in @@ -15,9 +15,9 @@ rich-click seaborn pyyaml>=5.1,<6.0 scikit-learn -scipy +scipy>=1.8 tqdm -typing_extensions +typing_extensions==4.5.0 wget xarray -torchtyping +jaxtyping diff --git a/CHANGELOG.md b/CHANGELOG.md index f13c1508..86b123b1 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,25 +1,34 @@ ### 1.6.1 - UNRELEASED +* `Protein` tensors have coordinates renamed from `Protein.x` to `Protein.coords`. [#272](https://github.com/a-r-j/graphein/pull/272) +* Tensor types are now defined using [`jaxtyping`](https://github.com/google/jaxtyping), removing the `torchtyping` dependency [#272](https://github.com/a-r-j/graphein/pull/272) +* Drops explicit Python 3.7 support. Colab now runs on 3.8+. [#272](https://github.com/a-r-j/graphein/pull/272) +* Dockerfile now builds from `pytorch/pytorch:1.13.0-cuda11.6-cudnn8-runtime` (replaces `pytorch/pytorch:1.9.1-cuda11.1-cudnn8-runtime`) [#272](https://github.com/a-r-j/graphein/pull/272) + #### New Features -* [FoldComp Dataset] - [#284](https://github.com/a-r-j/graphein/pull/284) - Create ML datasets from FoldComp databases. +* [PDBManager] - [#272](https://github.com/a-r-j/graphein/pull/272) Adds a utility for creating custom dataset splits from the PDB. +* [FoldComp Dataset] - [#284](https://github.com/a-r-j/graphein/pull/284) - Create ML datasets from FoldComp databases. +* [ESM] - [#284](https://github.com/a-r-j/graphein/pull/284) - Wrapper for ESMFold batch folding & embedding. +* [Downloads] MMTF downloading now supported in download utilities. [#272](https://github.com/a-r-j/graphein/pull/272) -### 1.6.0dev - UNRELEASED +### 1.6.0 - 18/03/2023 #### New Features + * [Metrics] - [#245](https://github.com/a-r-j/graphein/pull/221) Adds a selection of structural metrics relevant to protein structures. * [Tensor Operations] - [#244](https://github.com/a-r-j/graphein/pull/244) Adds suite of utilities for working directly with tensor-based representations of proteins (graphein.protein.tensor). * [Tensor Operations] - [#244](https://github.com/a-r-j/graphein/pull/244) Adds suite of utilities for working with ESMfold (graphein.protein.folding_utils). - - #### Improvements + * [Feature] = [#277](https://github.com/a-r-j/graphein/pull/227) Adds support for pathlib paths for protein graph creation. [#269](https://github.com/a-r-j/graphein/issues/269) * [Logging] - [#221](https://github.com/a-r-j/graphein/pull/221) Adds global control of logging with `graphein.verbose(enabled=False)`. * [Logging] - [#242](https://github.com/a-r-j/graphein/pull/242) Adds control of protein graph construction logging. Resolves [#238](https://github.com/a-r-j/graphein/issues/238) #### Protein -* [Bugfix] - [#222]https://github.com/a-r-j/graphein/pull/222) Fixes entrypoint for user-defined `df_processing_funcs` ([#216](https://github.com/a-r-j/graphein/issues/216)) + +* [Bugfix] - [#222] Fixes entrypoint for user-defined `df_processing_funcs` ([#216](https://github.com/a-r-j/graphein/issues/216)) * [Feature] = [#263](https://github.com/a-r-j/graphein/pull/263) Adds control of Alt Loc selection strategy. N.b. Default `ProteinGraphConfig` changed to include insertions by default (`insertions=True`) and `alt_locs="max_occupancy"`. * [Feature] - [#264](https://github.com/a-r-j/graphein/pull/264) Adds entrypoint to `graphein.protein.graphs.construct_graph` for passing in a BioPandas dataframe directly. * [Feature] - [#229](https://github.com/a-r-j/graphein/pull/220) Adds support for filtering KNN edges based on self-loops and chain membership. Contribution by @anton-bushuiev. @@ -36,31 +45,33 @@ * [Bugfix] - [#268](https://github.com/a-r-j/graphein/pull/268) Fixes 'sequence' metadata feature for atomistic graphs, removing duplicate residues. Contribution by @kamurani. - #### ML + * [Bugfix] - [#234](https://github.com/a-r-j/graphein/pull/234) - Fixes bugs and improves `conversion.convert_nx_to_pyg` and `visualisation.plot_pyg_data`. Removes distance matrix (`dist_mat`) from defualt set of features converted to tensor. #### Utils + * [Improvement] - [#234](https://github.com/a-r-j/graphein/pull/234) - Adds `parse_aggregation_type` to retrieve aggregation functions. #### RNA + * [Bugfix] - [#281](https://github.com/a-r-j/graphein/pull/234) - Bugfix for nx->PyG conversion for graphs containing edges without "kind" attributes. Contribution by @rg314. #### Constants -* [Improvement] - [#234](https://github.com/a-r-j/graphein/pull/234) - Adds 1 to 3 mappings to `graphein.protein.resi_atoms`. +* [Improvement] - [#234](https://github.com/a-r-j/graphein/pull/234) - Adds 1 to 3 mappings to `graphein.protein.resi_atoms`. #### Documentation + * [Tensor Module] - [#244](https://github.com/a-r-j/graphein/pull/244) Documents new graphein.protein.tensor module. * [CI] - [#244](https://github.com/a-r-j/graphein/pull/244) Updates to intersphinx maps - #### Package + * [CI] - [#244](https://github.com/a-r-j/graphein/pull/244) CI now runs for python 3.8, 3.9 and torch 1.12.0 and 1.13.0 * [CI] - [#244](https://github.com/a-r-j/graphein/pull/244) Separate builds for core library and library with DL dependencies. * [Licence] - [#244](https://github.com/a-r-j/graphein/pull/244) Bump to 2023 - ### 1.5.2 - 19/9/2022 #### Protein diff --git a/Dockerfile b/Dockerfile index b5613d4f..c0b29c11 100644 --- a/Dockerfile +++ b/Dockerfile @@ -1,4 +1,4 @@ -FROM pytorch/pytorch:1.9.1-cuda11.1-cudnn8-runtime +FROM pytorch/pytorch:1.13.0-cuda11.6-cudnn8-runtime RUN apt-get update \ && apt-get -y install build-essential ffmpeg libsm6 libxext6 wget git \ @@ -12,6 +12,10 @@ RUN apt-get update && apt-get install -y iputils-ping && apt-get clean \ RUN apt-get update && apt-get install -y ncbi-blast+ && apt-get clean \ && rm -rf /var/lib/apt/lists/* +# Install DSSP +RUN apt-get update && apt-get install -y dssp && apt-get clean \ + && rm -rf /var/lib/apt/lists/* + ENV CONDA_ALWAYS_YES=true @@ -41,7 +45,6 @@ ENV PATH /getcontacts:$PATH RUN conda install -c fvcore -c iopath -c conda-forge fvcore iopath RUN conda install -c pytorch3d pytorch3d RUN conda install -c dglteam dgl -RUN conda install -c salilab dssp RUN conda install -c conda-forge ipywidgets RUN export CUDA=$(python -c "import torch; print('cu'+torch.version.cuda.replace('.',''))") \ diff --git a/docs/source/datasets.rst b/docs/source/datasets.rst index c2386f30..e48b0437 100644 --- a/docs/source/datasets.rst +++ b/docs/source/datasets.rst @@ -13,6 +13,7 @@ Summaries notebooks/dataloader_tutorial.nblink notebooks/foldcomp.nblink + notebooks/creating_datasets_from_the_pdb.nblink datasets/pscdb notebooks/pscdb_processing.nblink notebooks/pscdb_baselines.nblink diff --git a/docs/source/notebooks/creating_datasets_from_the_pdb.nblink b/docs/source/notebooks/creating_datasets_from_the_pdb.nblink new file mode 100644 index 00000000..fb066c62 --- /dev/null +++ b/docs/source/notebooks/creating_datasets_from_the_pdb.nblink @@ -0,0 +1,3 @@ +{ + "path": "../../../notebooks/creating_datasets_from_the_pdb.ipynb" +} diff --git a/graphein/grn/features/node_features.py b/graphein/grn/features/node_features.py index fa64b59b..290a075a 100644 --- a/graphein/grn/features/node_features.py +++ b/graphein/grn/features/node_features.py @@ -1,21 +1,9 @@ """Node featurisation utilities for Gene Regulatory Networks.""" from typing import Any, Dict +from bioservices import HGNC, UniProt from loguru import logger as log -from graphein.utils.utils import import_message - -try: - from bioservices import HGNC, UniProt -except ImportError: - message = import_message( - submodule="graphein.grn.features.node_features", - package="bioservices", - conda_channel="bioconda", - pip_install=True, - ) - log.warning(message) - def add_sequence_to_nodes(n: str, d: Dict[str, Any]): """ diff --git a/graphein/ml/clustering.py b/graphein/ml/clustering.py index 667c51e0..b6d4a49b 100644 --- a/graphein/ml/clustering.py +++ b/graphein/ml/clustering.py @@ -16,11 +16,8 @@ import networkx as nx import numpy as np -import pandas as pd from Bio import SeqIO -from graphein.protein.utils import is_tool - def build_fasta_file_from_mapping( pdb_sequence_mapping: Dict[str, str], @@ -46,7 +43,7 @@ def build_fasta_file_from_graphs( if chains is None: chains = ["A"] * len(graphs) mapping = { - g.name + "_" + chain: g.graph[f"sequence_{chain}"] + f"{g.name}_{chain}": g.graph[f"sequence_{chain}"] for g, chain in zip(graphs, chains) } @@ -104,9 +101,7 @@ def get_seq_records( f"WARNING in {get_seq_records.__name__} sequence {record.seq.id} from file " f"{filename} is not compatible with declared alphabet {str(alphabet)}\n" ) - if return_as_dictionary: - return SeqIO.to_dict(records) - return records + return SeqIO.to_dict(records) if return_as_dictionary else records def create_pairs_for_clustering( @@ -497,8 +492,8 @@ def generate_random_sets( n = 0 in_other_tests = [] while n < number_of_sets: - train_set_name = train_set_key + f"_{n:02}" - test_set_name = test_set_key + f"_{n:02}" + train_set_name = f"{train_set_key}_{n:02}" + test_set_name = f"{test_set_key}_{n:02}" with open(train_set_name, mode="w") as train: with open(test_set_name, mode="w") as test: ids_in_test = [] diff --git a/graphein/ml/conversion.py b/graphein/ml/conversion.py index b7e975ff..7bdc73d7 100644 --- a/graphein/ml/conversion.py +++ b/graphein/ml/conversion.py @@ -15,7 +15,7 @@ import torch from loguru import logger as log -from graphein.utils.utils import import_message +from graphein.utils.dependencies import import_message try: import torch diff --git a/graphein/ml/datasets/__init__.py b/graphein/ml/datasets/__init__.py index c76b1fc6..a5928030 100644 --- a/graphein/ml/datasets/__init__.py +++ b/graphein/ml/datasets/__init__.py @@ -1,5 +1,10 @@ -from .torch_geometric_dataset import ( - InMemoryProteinGraphDataset, - ProteinGraphDataset, - ProteinGraphListDataset, -) +from .pdb_data import PDBManager + +try: + from .torch_geometric_dataset import ( + InMemoryProteinGraphDataset, + ProteinGraphDataset, + ProteinGraphListDataset, + ) +except (NameError, ImportError): + pass diff --git a/graphein/ml/datasets/foldcomp_dataset.py b/graphein/ml/datasets/foldcomp_dataset.py index cde1511b..97a6cc06 100644 --- a/graphein/ml/datasets/foldcomp_dataset.py +++ b/graphein/ml/datasets/foldcomp_dataset.py @@ -22,13 +22,13 @@ from tqdm import tqdm from graphein.protein.tensor import Protein -from graphein.utils.utils import import_message +from graphein.utils.dependencies import import_message try: import foldcomp except ImportError: message = import_message( - "graphein.ml.datasets.foldcomp", "foldcomp", None, True + "graphein.ml.datasets.foldcomp", "foldcomp", None, True, extras=True ) log.warning(message) diff --git a/graphein/ml/datasets/pdb_data.py b/graphein/ml/datasets/pdb_data.py new file mode 100644 index 00000000..0458c8fb --- /dev/null +++ b/graphein/ml/datasets/pdb_data.py @@ -0,0 +1,1846 @@ +import gzip +import os +import shutil +import subprocess +from datetime import datetime +from io import StringIO +from pathlib import Path +from typing import Any, Callable, Dict, List, Optional, Union + +import numpy as np +import pandas as pd +import wget +from biopandas.pdb import PandasPdb +from loguru import logger as log +from pandas.core.groupby.generic import DataFrameGroupBy +from tqdm import tqdm + +from graphein.protein.utils import ( + download_pdb_multiprocessing, + extract_chains_to_file, + read_fasta, +) +from graphein.utils.dependencies import is_tool + + +class PDBManager: + """A utility for creating selections of experimental PDB structures.""" + + def __init__( + self, + root_dir: str = ".", + splits: Optional[List[str]] = None, + split_ratios: Optional[List[float]] = None, + split_time_frames: Optional[List[np.datetime64]] = None, + assign_leftover_rows_to_split_n: int = 0, + ): + """Instantiate a selection of experimental PDB structures. + + :param root_dir: The directory in which to store all PDB entries, + defaults to ``"."``. + :type root_dir: str, optional + :param splits: A list of names corresponding to each dataset split, + defaults to ``None``. + :type splits: Optional[List[str]], optional + :param split_ratios: Proportions into which to split the current + selection of PDB entries, defaults to ``None``. + :type split_ratios: Optional[List[float]], optional + :param split_time_frames: Time periods into which to segment the current + selection of PDB entries, defaults to ``None``. + :type split_time_frames: Optional[List[np.datetime64]], optional + :param assign_leftover_rows_to_split_n: Index of the split to which + to assign any rows remaining after creation of new dataset splits, + defaults to ``0``. + :type assign_leftover_rows_to_split_n: int, optional + """ + # Arguments + self.root_dir = Path(root_dir) + + # Constants + self.pdb_sequences_url = ( + "https://ftp.wwpdb.org/pub/pdb/derived_data/pdb_seqres.txt.gz" + ) + self.ligand_map_url = ( + "http://ligand-expo.rcsb.org/dictionaries/cc-to-pdb.tdd" + ) + self.source_map_url = ( + "https://files.wwpdb.org/pub/pdb/derived_data/index/source.idx" + ) + self.resolution_url = ( + "https://files.wwpdb.org/pub/pdb/derived_data/index/resolu.idx" + ) + self.pdb_entry_type_url = ( + "https://files.wwpdb.org/pub/pdb/derived_data/pdb_entry_type.txt" + ) + self.pdb_deposition_date_url = ( + "https://files.wwpdb.org/pub/pdb/derived_data/index/entries.idx" + ) + self.pdb_availability_url = "https://files.wwpdb.org/pub/pdb/compatible/pdb_bundle/pdb_bundle_index.txt" + + self.pdb_dir = self.root_dir / "pdb" + if not os.path.exists(self.pdb_dir): + os.makedirs(self.pdb_dir) + + self.pdb_seqres_archive_filename = Path(self.pdb_sequences_url).name + self.pdb_seqres_filename = Path(self.pdb_seqres_archive_filename).stem + self.ligand_map_filename = Path(self.ligand_map_url).name + self.source_map_filename = Path(self.source_map_url).name + self.resolution_filename = Path(self.resolution_url).name + self.pdb_entry_type_filename = Path(self.pdb_entry_type_url).name + self.pdb_deposition_date_filename = Path( + self.pdb_deposition_date_url + ).name + self.pdb_availability_filename = Path(self.pdb_availability_url).name + + self.list_columns = ["ligands"] + + # Data + self.download_metadata() + self.df = self.parse() + self.source = self.df.copy() + + # Splits + self.splits_provided = splits is not None + if self.splits_provided: + assert len(set(splits)) == len( + splits + ), f"Split names must be unique: {splits}." + self.splits = splits + self.df_splits = {split: None for split in splits} + self.assign_leftover_rows_to_split_n = ( + assign_leftover_rows_to_split_n + ) + # Sequence-based ratio splits + if split_ratios is not None: + assert len(splits) == len( + split_ratios + ), f"Number of splits ({splits}) must match number of split ratios ({split_ratios})." + assert ( + sum(split_ratios) == 1.0 + ), f"Split ratios must sum to 1.0: {split_ratios}." + self.split_ratios = split_ratios + # Time-based splits + if split_time_frames is not None: + assert len(splits) == len( + split_time_frames + ), f"Number of splits ({splits}) must match number of split time frames ({split_time_frames})." + assert self._frames_are_sequential( + split_time_frames + ), f"Split time frames must be sequential: {split_time_frames}." + self.split_time_frames = split_time_frames + + def download_metadata(self): + """Download all PDB metadata.""" + self._download_pdb_sequences() + self._download_ligand_map() + self._download_source_map() + self._download_resolution() + self._download_entry_metadata() + self._download_exp_type() + self._download_pdb_availability() + + def get_unavailable_pdb_files( + self, splits: Optional[List[str]] = None + ) -> List[str]: + """Returns a list of PDB files unavailable for download. + + :param splits: Names of splits for which to perform the operation, + defaults to ``None``. + :type splits: Optional[List[str]], optional + :return: List of PDB IDs. + :rtype: List[str] + """ + splits_df = self.get_splits(splits) + return splits_df.loc[ + splits_df.pdb_file_available == False, "pdb" + ].tolist() + + def get_num_unique_pdbs(self, splits: Optional[List[str]] = None) -> int: + """Return the number of unique PDB IDs in the dataset. + + :param splits: Names of splits for which to perform the operation, + defaults to ``None``. + :type splits: Optional[List[str]], optional + + :return: Number of unique PDB IDs. + :rtype: int + """ + splits_df = self.get_splits(splits) + return len(splits_df.pdb.unique()) + + def get_unique_pdbs(self, splits: Optional[List[str]] = None) -> List[str]: + """Return a list of unique PDB IDs in the dataset. + + :param splits: Names of splits for which to perform the operation, + defaults to ``None``. + :type splits: Optional[List[str]], optional + + :return: List of unique PDB IDs. + :rtype: List[str] + """ + splits_df = self.get_splits(splits) + return splits_df.pdb.unique().tolist() + + def get_num_chains(self, splits: Optional[List[str]] = None) -> int: + """Return the number of chains in the dataset. + + :param splits: Names of splits for which to perform the operation, + defaults to ``None``. + :type splits: Optional[List[str]], optional + + :return: Number of chains. + :rtype: int + """ + splits_df = self.get_splits(splits) + return len(splits_df) + + def get_longest_chain(self, splits: Optional[List[str]] = None) -> int: + """Return the length of the longest chain in the dataset. + + :param splits: Names of splits for which to perform the operation, + defaults to ``None``. + :type splits: Optional[List[str]], optional + + :return: Length of the longest chain. + :rtype: int + """ + splits_df = self.get_splits(splits) + return splits_df.length.max() + + def get_shortest_chain(self, splits: Optional[List[str]] = None) -> int: + """Return the length of the shortest chain in the dataset. + + :param splits: Names of splits for which to perform the operation, + defaults to ``None``. + :type splits: Optional[List[str]], optional + + :return: Length of the shortest chain. + :rtype: int + """ + splits_df = self.get_splits(splits) + return splits_df.length.min() + + def get_best_resolution(self, splits: Optional[List[str]] = None) -> float: + """Return the best resolution in the dataset. + + :param splits: Names of splits for which to perform the operation, + defaults to ``None``. + :type splits: Optional[List[str]], optional + + :return: Best resolution. + :rtype: float + """ + splits_df = self.get_splits(splits) + return splits_df.resolution.min() + + def get_worst_resolution( + self, splits: Optional[List[str]] = None + ) -> float: + """Return the worst resolution in the dataset. + + :param splits: Names of splits for which to perform the operation, + defaults to ``None``. + :type splits: Optional[List[str]], optional + + :return: Worst resolution. + :rtype: float + """ + splits_df = self.get_splits(splits) + return splits_df.resolution.max() + + def get_experiment_types( + self, splits: Optional[List[str]] = None + ) -> List[str]: + """Return list of different experiment types in the dataset. + + :param splits: Names of splits for which to perform the operation, + defaults to ``None``. + :type splits: Optional[List[str]], optional + + :return: List of experiment types. + :rtype: List[str] + """ + splits_df = self.get_splits(splits) + return splits_df.experiment_type.unique() + + def get_molecule_types( + self, splits: Optional[List[str]] = None + ) -> List[str]: + """Return list of different molecule types in the dataset. + + :param splits: Names of splits for which to perform the operation, + defaults to ``None``. + :type splits: Optional[List[str]], optional + + :return: List of molecule types. + :rtype: List[str] + """ + splits_df = self.get_splits(splits) + return splits_df.molecule_type.unique() + + def get_molecule_names( + self, splits: Optional[List[str]] = None + ) -> List[str]: + """Return list of molecule names in the dataset. + + :param splits: Names of splits for which to perform the operation, + defaults to ``None``. + :type splits: Optional[List[str]], optional + + :return: List of molecule names. + :rtype: List[str] + """ + splits_df = self.get_splits(splits) + return splits_df.name.unique() + + def _frames_are_sequential( + self, split_time_frames: List[np.datetime64] + ) -> bool: + """Check if all provided frames are sequentially ordered. + + :param split_time_frames: Time frames into which to split + selected PDB entries. + :type split_time_frames: List[np.datetime64] + + :return: Whether all provided frames are sequentially ordered. + :rtype: bool + """ + frames_are_sequential = True + last_frame_index = len(split_time_frames) - 1 + for frame_index in range(len(split_time_frames)): + frame = split_time_frames[frame_index] + frames_are_backwards_sequential = frame_index == 0 or ( + frame_index > 0 and frame > split_time_frames[frame_index - 1] + ) + frames_are_forwards_sequential = ( + frame_index < last_frame_index + and frame < split_time_frames[frame_index + 1] + ) or frame_index == last_frame_index + frames_are_sequential = all( + [ + frames_are_backwards_sequential, + frames_are_forwards_sequential, + ] + ) + return frames_are_sequential + + def _download_pdb_sequences(self): + """Download PDB sequences from + https://ftp.wwpdb.org/pub/pdb/derived_data/pdb_seqres.txt.gz. + """ + if not os.path.exists( + self.root_dir / self.pdb_seqres_archive_filename + ): + log.info("Downloading PDB sequences...") + wget.download(self.pdb_sequences_url, out=str(self.root_dir)) + log.info("Downloaded sequences") + + # Unzip all collected sequences + if not os.path.exists(self.root_dir / self.pdb_seqres_filename): + log.info("Unzipping PDB sequences...") + with gzip.open( + self.root_dir / self.pdb_seqres_archive_filename, "rb" + ) as f_in: + with open( + self.root_dir / self.pdb_seqres_filename, "wb" + ) as f_out: + shutil.copyfileobj(f_in, f_out) + log.info("Unzipped sequences") + + def _download_ligand_map(self): + """Download ligand map from + http://ligand-expo.rcsb.org/dictionaries/cc-to-pdb.tdd. + """ + if not os.path.exists(self.root_dir / self.ligand_map_filename): + log.info("Downloading ligand map...") + wget.download(self.ligand_map_url, out=str(self.root_dir)) + log.info("Downloaded ligand map") + + def _download_source_map(self): + """Download source map from + https://files.wwpdb.org/pub/pdb/derived_data/index/source.idx. + """ + if not os.path.exists(self.root_dir / self.source_map_filename): + log.info("Downloading source map...") + wget.download(self.source_map_url, out=str(self.root_dir)) + log.info("Downloaded source map") + + def _download_resolution(self): + """Download source map from + https://files.wwpdb.org/pub/pdb/derived_data/index/resolu.idx. + """ + if not os.path.exists(self.root_dir / self.resolution_filename): + log.info("Downloading resolution map...") + wget.download(self.resolution_url, out=str(self.root_dir)) + log.info("Downloaded resolution map") + + def _download_entry_metadata(self): + """Download PDB entry metadata from + https://files.wwpdb.org/pub/pdb/derived_data/index/entries.idx. + """ + if not os.path.exists( + self.root_dir / self.pdb_deposition_date_filename + ): + log.info("Downloading entry metadata...") + wget.download(self.pdb_deposition_date_url, out=str(self.root_dir)) + log.info("Downloaded entry metadata") + + def _download_exp_type(self): + """Download PDB experiment metadata from + https://files.wwpdb.org/pub/pdb/derived_data/pdb_entry_type.txt. + """ + if not os.path.exists(self.root_dir / self.pdb_entry_type_filename): + log.info("Downloading experiment type map...") + wget.download(self.pdb_entry_type_url, out=str(self.root_dir)) + log.info("Downloaded experiment type map") + + def _download_pdb_availability(self): + """Download PDB availability metadata from + https://files.wwpdb.org/pub/pdb/compatible/pdb_bundle/pdb_bundle_index.txt + """ + if not os.path.exists(self.root_dir / self.pdb_availability_filename): + log.info("Downloading PDB availability map...") + wget.download(self.pdb_availability_url, out=str(self.root_dir)) + log.info("Downloaded PDB availability map") + + def _parse_ligand_map(self) -> Dict[str, List[str]]: + """Parse the ligand maps for all PDB records. + + :return: Dictionary of PDB entries with their + corresponding ligand map values. + :rtype: Dict[str, List[str]] + """ + ligand_map = {} + with open(self.root_dir / self.ligand_map_filename) as f: + for line in f: + line = line.strip() + params = line.split() + ligand_map[params[0]] = params[1:] + inv = {} + for k, v in ligand_map.items(): + for x in v: + inv.setdefault(x, []).append(str(k)) + return inv + + def _parse_source_map(self) -> Dict[str, str]: + """Parse the source maps for all PDB records. + + :return: Dictionary of PDB entries with their + corresponding source map values. + :rtype: Dict[str, str] + """ + source_map = {} + with open(self.root_dir / self.source_map_filename) as f: + for line in f: + line = line.strip() + params = line.split() + if params[0] in { + "Mon", + "Tue", + "Wed", + "Thu", + "Fri", + "Sat", + "Sun", + }: + continue + source_map[params[0].lower()] = " ".join(params[1:]) + + del source_map["protein"] + del source_map["idcode"] + del source_map["------"] + return source_map + + def _parse_resolution(self) -> Dict[str, float]: + """Parse the PDB resolutions for all PDB records. + + :return: Dictionary of PDB resolutions with their + corresponding values. + :rtype: Dict[str, float] + """ + res = {} + with open(self.root_dir / self.resolution_filename) as f: + for line in f: + line = line.strip() + params = line.split() + if not params or len(params) != 3: + continue + pdb = params[0] + resolution = params[2] + try: + res[pdb.lower()] = float(resolution) + except ValueError: + continue + return res + + def _parse_entries(self) -> Dict[str, datetime]: + with open(self.root_dir / self.pdb_deposition_date_filename, "r") as f: + lines = f.readlines() + lines = lines[2:] # Skip header + # Note: There's a badly formatted line we need to deal with instead of + # using Pandas' builtin CSV parser. + lines = [l.replace('"', "") for l in lines] + + df = pd.read_csv( + StringIO("".join(lines)), + sep="\t", + header=None, + skipinitialspace=True, + ) + df.columns = [ + "id", + "name", + "date", + "title", + "source", + "authors", + "resolution", + "experiment_type", + ] + df.dropna(subset=["id"], inplace=True) + + df.id = df.id.str.lower() + df.date = pd.to_datetime(df.date) + return pd.Series(df["date"].values, index=df["id"]).to_dict() + + def _parse_experiment_type(self) -> Dict[str, str]: + """Parse the experiment types for all PDB records. + + :return: Dictionary of PDB entries with their + corresponding experiment types. + :rtype: Dict[str, str] + """ + df = pd.read_csv( + self.root_dir / self.pdb_entry_type_filename, sep="\t", header=None + ) + df.dropna(inplace=True) + return pd.Series(df[2].values, index=df[0]).to_dict() + + def _parse_pdb_availability(self) -> Dict[str, bool]: + """Parse the PDB file availability for all PDB records. + + :return: List of available PDB files for download from the RCSB PDB. + :rtype: List[str] + """ + with open(self.root_dir / self.pdb_availability_filename, "r") as f: + ids = f.read().splitlines() + log.info(f"Found {len(ids)} PDB files unavailable for download.") + ids = {id: False for id in ids} + print(ids) + return ids + + def parse(self) -> pd.DataFrame: + """Parse all PDB sequence records. + + :return: DataFrame containing PDB sequence entries + with their corresponding metadata. + :rtype: pd.DataFrame + """ + fasta = read_fasta(self.root_dir / self.pdb_seqres_filename) + + # Iterate over FASTA and parse metadata + records = [] + for k, v in fasta.items(): + seq = v + params = k.split() + pdb_id = params[0] + pdb = params[0].split("_")[0] + chain = params[0].split("_")[1] + length = int(params[2].split(":")[1]) + molecule_type = params[1].split(":")[1] + name = " ".join(params[3:]) + split = "N/A" # Assign rows to the null split + record = { + "id": pdb_id, + "pdb": pdb, + "chain": chain, + "length": length, + "molecule_type": molecule_type, + "name": name, + "sequence": seq, + "split": split, + } + records.append(record) + + df = pd.DataFrame.from_records(records) + df["n_chains"] = df.groupby("pdb")["pdb"].transform("count") + df["ligands"] = df.pdb.map(self._parse_ligand_map()) + df["ligands"] = df["ligands"].fillna("").apply(list) + df["source"] = df.pdb.map(self._parse_source_map()) + df["resolution"] = df.pdb.map(self._parse_resolution()) + df["deposition_date"] = df.pdb.map(self._parse_entries()) + df["experiment_type"] = df.pdb.map(self._parse_experiment_type()) + df["pdb_file_available"] = df.pdb.map(self._parse_pdb_availability()) + df.pdb_file_available.fillna(True, inplace=True) + + return df + + def sample( + self, + n: Optional[int] = None, + frac: Optional[float] = None, + splits: Optional[List[str]] = None, + replace: bool = False, + update: bool = False, + ) -> pd.DataFrame: + """Sample a subset of the dataset. + + :param n: Number of molecules to select, defaults to ``None``. + :type n: Optional[int], optional + :param frac: Fraction of molecules to select, defaults to ``None``. + :type frac: Optional[float], optional + :param splits: Names of splits for which to perform the operation, + defaults to ``None``. + :type splits: Optional[List[str]], optional + :param replace: Whether or not to sample with replacement, defaults to + ``False``. + :type replace: bool, optional + :param update: Whether or not to update the DataFrame in place, + defaults to ``False``. + :type update: bool, optional + + :return: DataFrame of sampled molecules. + :rtype: pd.DataFrame + """ + splits_df = self.get_splits(splits) + df = splits_df.sample(n=n, frac=frac, replace=replace) + + if update: + self.df = df + return df + + def get_splits( + self, + splits: Optional[List[str]] = None, + df_splits: Optional[Dict[str, pd.DataFrame]] = None, + source: bool = False, + ) -> pd.DataFrame: + """Return DataFrame entries belonging to the splits given. + + :param split: Names of splits from which to select entries, + defaults to ``None``. + :type split: Optional[List[str]], optional + :param split: Dictionary of split names mapping to split DataFrames, + defaults to ``None``. + :type split: Optional[List[str]], optional + :param source: Whether to filter based on the source DataFrame, + defaults to ``False``. + :type source: bool, optional + + :return: DataFrame of selected molecules. + :rtype: pd.DataFrame + """ + df = self.source if source else self.df + if splits is not None and len(splits) > 0: + df_splits = df_splits if df_splits is not None else self.df_splits + all_splits_df = pd.concat([df_splits[split] for split in splits]) + assert len(all_splits_df) > 0, "Combined splits must be non-empty." + splits_df = ( + all_splits_df.loc[all_splits_df.split.isin(splits)] + if splits is not None + else df + ) + assert len(splits_df) > 0, "Requested splits must be non-empty." + return splits_df + + def remove_unavailable_pdbs( + self, splits: Optional[List[str]] = None, update: bool = False + ) -> pd.DataFrame: + """ + Removes PDB files that are not available for download from the + selection. + + :param splits: Names of splits for which to perform the operation, + defaults to ``None``. + :type splits: Optional[List[str]], optional + :param update: Whether to modify the DataFrame in place, defaults to + ``False``. + :type update: bool, optional + :return: DataFrame of selected molecules available for download in PDB + format. + :rtype: pd.DataFrame + """ + splits_df = self.get_splits(splits) + df = splits_df.loc[splits_df.pdb_file_available == True] + if update: + self.df = df + return df + + def molecule_type( + self, + type: str = "protein", + splits: Optional[List[str]] = None, + update: bool = False, + ) -> pd.DataFrame: + """Select molecules by molecule type. [`protein`, `dna`, `rna`] + + :param type: Type of molecule, defaults to "protein". + :type type: str, optional + :param splits: Names of splits for which to perform the operation, + defaults to ``None``. + :type splits: Optional[List[str]], optional + :param update: Whether to modify the DataFrame in place, defaults to + ``False``. + :type update: bool, optional + + :return: DataFrame of selected molecules. + :rtype: pd.DataFrame + """ + splits_df = self.get_splits(splits) + df = splits_df.loc[splits_df.molecule_type == type] + + if update: + self.df = df + return df + + def experiment_type( + self, + type: str = "diffraction", + splits: Optional[List[str]] = None, + update: bool = False, + ) -> pd.DataFrame: + """ + Select molecules by experiment type: + [``diffraction``, ``NMR``, ``EM``, ``other``] + + :param type: Experiment type of molecule, defaults to "diffraction". + :type type: str, optional + :param splits: Names of splits for which to perform the operation, + defaults to ``None``. + :type splits: Optional[List[str]], optional + :param update: Whether to modify the DataFrame in place, defaults to + ``False``. + :type update: bool, optional + + :return: DataFrame of selected molecules. + :rtype: pd.DataFrame + """ + splits_df = self.get_splits(splits) + df = splits_df.loc[splits_df.experiment_type == type] + + if update: + self.df = df + return df + + def compare_length( + self, + length: int, + comparison: str = "equal", + compare_pdb_groups: bool = False, + splits: Optional[List[str]] = None, + update: bool = False, + ): + """Select molecules with a given length. + + :param length: Length of molecule. + :type length: int + :param comparison: Comparison operator. One of ``"equal"``, + ``"less"``, or ``"greater"``, defaults to ``"equal"``. + :type comparison: str, optional + :param compare_pdb_groups: Whether to group chains by PDB codes + to track a PDB code's number of associated chains. + :type compare_pdb_groups: bool, optional + :param splits: Names of splits for which to perform the operation, + defaults to ``None``. + :type splits: Optional[List[str]], optional + :param update: Whether to modify the DataFrame in place, defaults to + ``False``. + :type update: bool, optional + + :return: DataFrame of selected molecules. + :rtype: pd.DataFrame + """ + splits_df = self.get_splits(splits) + + if comparison == "equal": + df = ( + splits_df[ + splits_df.groupby("pdb")["pdb"].transform("size") == length + ] + if compare_pdb_groups + else splits_df[splits_df.length == length] + ) + elif comparison == "less": + df = ( + splits_df[ + splits_df.groupby("pdb")["pdb"].transform("size") < length + ] + if compare_pdb_groups + else splits_df[splits_df.length < length] + ) + elif comparison == "greater": + df = ( + splits_df[ + splits_df.groupby("pdb")["pdb"].transform("size") > length + ] + if compare_pdb_groups + else splits_df[splits_df.length > length] + ) + else: + raise ValueError( + "Comparison must be one of 'equal', 'less', or 'greater'." + ) + + if update: + self.df = df + return df + + def length_longer_than( + self, + length: int, + splits: Optional[List[str]] = None, + update: bool = False, + ) -> pd.DataFrame: + """Select molecules longer than a given length. + + :param length: Minimum length of molecule. + :type length: int + :param splits: Names of splits for which to perform the operation, + defaults to ``None``. + :type splits: Optional[List[str]], optional + :param update: Whether to modify the DataFrame in place, defaults to + ``False``. + :type update: bool, optional + + :return: DataFrame of selected molecules. + :rtype: pd.DataFrame + """ + return self.compare_length(length, "greater", False, splits, update) + + def length_shorter_than( + self, + length: int, + splits: Optional[List[str]] = None, + update: bool = False, + ) -> pd.DataFrame: + """ + Select molecules shorter than a given length. + + :param length: Maximum length of molecule. + :type length: int + :param splits: Names of splits for which to perform the operation, + defaults to ``None``. + :type splits: Optional[List[str]], optional + :param update: Whether to modify the DataFrame in place, defaults to + ``False``. + :type update: bool, optional + + :return: DataFrame of selected molecules. + :rtype: pd.DataFrame + """ + return self.compare_length(length, "less", False, splits, update) + + def length_equal_to( + self, + length: int, + splits: Optional[List[str]] = None, + update: bool = False, + ) -> pd.DataFrame: + """Select molecules equal to a given length. + + :param length: Exact length of molecule. + :type length: int + :param splits: Names of splits for which to perform the operation, + defaults to ``None``. + :type splits: Optional[List[str]], optional + :param update: Whether to modify the DataFrame in place, defaults to + ``False``. + :type update: bool, optional + + :return: DataFrame of selected molecules. + :rtype: pd.DataFrame + """ + return self.compare_length(length, "equal", False, splits, update) + + def oligomeric( + self, + oligomer: int = 1, + comparison: str = "equal", + splits: Optional[List[str]] = None, + update: bool = False, + ) -> pd.DataFrame: + """Select molecules with a given oligmeric length. + I.e. ``df.n_chains ==/ oligomer`` + + :param length: Oligomeric length of molecule, defaults to ``1``. + :type length: int + :param comparison: Comparison operator. One of ``"equal"``, + ``"less"``, or ``"greater"``, defaults to ``"equal"``. + :type comparison: str, optional + :param splits: Names of splits for which to perform the operation, + defaults to ``None``. + :type splits: Optional[List[str]], optional + :param update: Whether to modify the DataFrame in place, defaults to + ``False``. + :type update: bool, optional + + :return: DataFrame of selected oligmers. + :rtype: pd.DataFrame + """ + splits_df = self.get_splits(splits) + if comparison == "equal": + df = splits_df.loc[splits_df.n_chains == oligomer] + elif comparison == "less": + df = splits_df.loc[splits_df.n_chains < oligomer] + elif comparison == "greater": + df = splits_df.loc[splits_df.n_chains > oligomer] + else: + raise ValueError( + "Comparison must be one of 'equal', 'less', or 'greater'." + ) + if update: + self.df = df + return df + + def resolution_better_than_or_equal_to( + self, + resolution: float, + splits: Optional[List[str]] = None, + update: bool = False, + ) -> pd.DataFrame: + """ + Select molecules with a resolution better than or equal to the given + value. + + Conventions for PDB resolution values are used, where a lower + resolution value indicates a better resolution for a molecule overall. + + :param resolution: Worst molecule resolution allowed. + :type resolution: int + :param splits: Names of splits for which to perform the operation, + defaults to ``None``. + :type splits: Optional[List[str]], optional + :param update: Whether to modify the DataFrame in place, defaults to + ``False``. + :type update: bool, optional + + :return: DataFrame of selected molecules. + :rtype: pd.DataFrame + """ + splits_df = self.get_splits(splits) + df = splits_df.loc[splits_df.resolution <= resolution] + + if update: + self.df = df + return df + + def resolution_worse_than_or_equal_to( + self, + resolution: int, + splits: Optional[List[str]] = None, + update: bool = False, + ) -> pd.DataFrame: + """ + Select molecules with a resolution worse than or equal to the + given value. + + Conventions for PDB resolution values are used, where a higher + resolution value indicates a worse resolution for a molecule overall. + + :param resolution: Best molecule resolution allowed. + :type resolution: int + :param splits: Names of splits for which to perform the operation, + defaults to ``None``. + :type splits: Optional[List[str]], optional + :param update: Whether to modify the DataFrame in place, defaults to + ``False``. + :type update: bool, optional + + :return: DataFrame of selected molecules. + :rtype: pd.DataFrame + """ + splits_df = self.get_splits(splits) + df = splits_df.loc[splits_df.resolution >= resolution] + + if update: + self.df = df + return df + + def has_ligand( + self, + ligand: str, + splits: Optional[List[str]] = None, + update: bool = False, + ) -> pd.DataFrame: + """ + Select molecules that contain a given ligand. + + :param ligand: Ligand to select. + (PDB ligand code - http://ligand-expo.rcsb.org/) + :type ligand: str + :param update: Whether to update the DataFrame in place, defaults to + ``False``. + :type update: bool, optional + + :return: DataFrame of selected molecules. + :rtype: pd.DataFrame + """ + splits_df = self.get_splits(splits) + df = splits_df.loc[splits_df.ligands.map(lambda x: ligand in x)] + + if update: + self.df = df + return df + + def has_ligands( + self, + ligands: List[str], + splits: Optional[List[str]] = None, + inverse: bool = False, + update: bool = False, + ): + """Select molecules that contain all ligands in the provided list. + + If inverse is ``True``, selects molecules that do not have all the + ligands in the list. + + :param ligand: List of ligands. + (PDB ligand codes - http://ligand-expo.rcsb.org/) + :type ligand: List[str] + :param splits: Names of splits for which to perform the operation, + defaults to ``None``. + :type splits: Optional[List[str]], optional + :param inverse: Whether to inverse the selection, + defaults to ``False``. + :type inverse: bool, optional + :param update: Whether to update the DataFrame in place, defaults to + ``False``. + :type update: bool, optional + + :return: DataFrame of selected molecules. + :rtype: pd.DataFrame + """ + splits_df = self.get_splits(splits) + if inverse: + df = splits_df.loc[ + splits_df.ligands.map(lambda x: not set(ligands).issubset(x)) + ] + else: + df = splits_df.loc[ + splits_df.ligands.map(lambda x: set(ligands).issubset(x)) + ] + + if update: + self.df = df + return df + + def remove_non_standard_alphabet_sequences( + self, splits: Optional[List[str]] = None, update: bool = False + ): + """ + Remove sequences with non-standard characters. + + :param splits: Names of splits for which to perform the operation, + defaults to ``None``. + :type splits: Optional[List[str]], optional + :param update: Whether to update the DataFrame in place, defaults to + ``False``. + :type update: bool, optional + + :return: DataFrame containing only sequences with standard characters. + :rtype: pd.DataFrame + """ + splits_df = self.get_splits(splits) + df = splits_df.loc[ + splits_df.sequence.map( + lambda x: set(x).issubset(set("ACDEFGHIKLMNPQRSTVWY")) + ) + ] + if update: + self.df = df + return df + + def split_df_proportionally( + self, + df: pd.DataFrame, + splits: List[str], + split_ratios: List[float], + assign_leftover_rows_to_split_n: int = 0, + random_state: int = 42, + ) -> Dict[str, pd.DataFrame]: + """ + Split the provided DataFrame iteratively according to given proportions. + + :param df: DataFrame to split. + :type df: pd.DataFrame + :param splits: Names of splits into which to divide the + provided DataFrame. + :type splits: List[str] + :param split_ratios: Ratios by which to split the provided DataFrame. + :type split_ratios: List[float] + :param assign_leftover_rows_to_split_n: To which split to assign + leftover rows, defaults to ``0``. + :type assign_leftover_rows_to_split_n: int, optional + :param random_state: Random seed to use for DataFrame splitting, + defaults to ``42``. + :type random_state: int, optional + :return: Dictionary of DataFrame splits. + :rtype: Dict[str, pd.DataFrame] + """ + assert len(splits) == len( + split_ratios + ), f"Number of splits ({len(splits)}) must match number of split ratios ({len(split_ratios)})" + assert ( + sum(split_ratios) == 1 + ), f"Split ratios must sum to 1, got {sum(split_ratios)} ({split_ratios})" + + # Calculate the size of each split + split_sizes = [int(len(df) * ratio) for ratio in split_ratios] + + # Assign leftover rows to a specified split + num_remaining_rows = len(df) - sum(split_sizes) + if num_remaining_rows > 0: + split_sizes[assign_leftover_rows_to_split_n] += num_remaining_rows + + # Without replacement, randomly shuffle rows within the input DataFrame + df_sampled = df.sample( + frac=1.0, replace=False, random_state=random_state + ) + + # Split DataFrames + start_idx = 0 + df_splits = {} + for split_index, split_size in enumerate(split_sizes): + split = splits[split_index] + end_idx = start_idx + split_size + df_split = df_sampled.iloc[start_idx:end_idx] + df_splits[split] = df_split + start_idx = end_idx + + # Ensure there are no duplicated rows between splits + all_splits_df = pd.concat([df_splits[split] for split in splits]) + assert len(all_splits_df) == len( + df + ), "Number of rows changed during split operations." + assert len( + all_splits_df.drop(self.list_columns, axis=1).drop_duplicates() + ) == len(df), "Duplicate rows found in splits." + + df_split_sizes = " ".join( + [str(df_splits[split].shape[0]) for split in df_splits] + ) + log.info( + f"Proportionally-derived dataset splits of sizes: {df_split_sizes}" + ) + + return df_splits + + def merge_df_splits( + self, + first_df_split: pd.DataFrame, + second_df_split: pd.DataFrame, + split: str, + ) -> pd.DataFrame: + """Reconcile an existing DataFrame split with a new split. + + :param first_df_split: Existing DataFrame split. + :type first_df_split: pd.DataFrame + :param second_df_split: New DataFrame split. + :type second_df_split: pd.DataFrame + :param split: Name of DataFrame split. + :type split: str + + :return: Merged DataFrame split. + :rtype: pd.DataFrame + """ + # Coerce list columns into tuple columns + # Ref: https://stackoverflow.com/questions/45991496/merging-dataframes-with-unhashable-columns + for df_split in [first_df_split, second_df_split]: + for list_column in self.list_columns: + if list_column in df_split.columns: + df_split[list_column] = df_split[list_column].apply(tuple) + + # Merge DataFrame splits + merge_columns = [ + c for c in first_df_split.columns.to_list() if "split" not in c + ] + merged_df_split = pd.merge( + first_df_split.drop("split", axis=1), + second_df_split.drop("split", axis=1), + how="inner", + on=merge_columns, + ) + + # Coerce tuple columns back into list columns + for df_split in [first_df_split, second_df_split]: + for list_column in self.list_columns: + if list_column in df_split.columns: + df_split[list_column] = df_split[list_column].apply(list) + + # Track split names + merged_df_split["split"] = split + return merged_df_split + + def split_clusters( + self, + df: pd.DataFrame, + update: bool = False, + ) -> Dict[str, pd.DataFrame]: + """Split clusters derived by MMseqs2. + + :param df: DataFrame containing the clusters derived by MMseqs2. + :type df: pd.DataFrame + :param update: Whether to update the selection to the representative + sequences, defaults to ``False``. + :type update: bool, optional + + :return: A Dictionary of split names mapping to DataFrames of + randomly-split representative sequences. + :rtype: Dict[str, pd.DataFrame] + """ + split_ratios_provided = self.split_ratios is not None + assert split_ratios_provided, "Split ratios must be provided." + + # Split clusters + ratio_str = " ".join([str(r) for r in self.split_ratios]) + log.info(f"Randomly splitting clusters into ratios: {ratio_str}...") + df_splits = self.split_df_proportionally( + df, + self.splits, + self.split_ratios, + self.assign_leftover_rows_to_split_n, + ) + log.info("Done splitting clusters") + + # Update splits + for split in self.splits: + if update: + df_split = df_splits[split] + if self.df_splits[split] is not None: + self.df_splits[split] = self.merge_df_splits( + self.df_splits[split], df_split, split + ) + else: + self.df_splits[split] = df_split + df_splits[split] = self.df_splits[split] + + return df_splits + + def cluster( + self, + min_seq_id: float = 0.3, + coverage: float = 0.8, + update: bool = False, + fasta_fname: Optional[str] = None, + cluster_fname: Optional[str] = None, + overwrite: bool = False, + ) -> Union[pd.DataFrame, Dict[str, pd.DataFrame]]: + """Cluster sequences in selection using MMseqs2. + + By default, the clusters are stored in a file named: + ``f"pdb_cluster_rep_seq_id_{min_seq_id}_c_{coverage}.fasta"``. + + :param min_seq_id: Sequence identity, defaults to ``0.3``. + :type min_seq_id: float, optional + :param coverage: Clustering coverage, defaults to ``0.8``. + :type coverage: float, optional + :param update: Whether to update the selection to the representative + sequences, defaults to ``False``. + :type update: bool, optional + :param fasta_fname: Name of FASTA file to which to write, + defaults to ``None``. + :type fasta_fname: Optional[str], optional + :param cluster_fname: Custom name for cluster file, + defaults to ``None``. + :type cluster_fname: Optional[str], optional + :param overwrite: Whether to overwrite cached clusters, + defaults to ``False``. + :type overwrite: bool, optional + + :return: Either a single DataFrame of representative sequences or a + Dictionary of split names mapping to DataFrames of randomly-split + representative sequences. + :rtype: Union[pd.DataFrame, Dict[str, pd.DataFrame]] + """ + # Build name of FASTA and cluster files + if cluster_fname is None: + fasta_fname = "pdb.fasta" + cluster_fname = ( + f"pdb_cluster_rep_seq_id_{min_seq_id}_c_{coverage}.fasta" + ) + + # Do clustering if overwriting or no clusters were found + if not os.path.exists(self.root_dir / cluster_fname) or overwrite: + # Remove existing file if we are overwriting + if os.path.exists(self.root_dir / cluster_fname) and overwrite: + log.info( + f"Overwriting. Removing old cluster file: {self.root_dir / cluster_fname}" + ) + os.remove(self.root_dir / cluster_fname) + + # Create clusters + log.info("Creating clusters...") + # Write selection to FASTA + log.info( + f"Writing current selection ({len(self.df)} chains) to FASTA..." + ) + self.to_fasta(str(self.root_dir / fasta_fname)) + if not is_tool("mmseqs"): + log.error( + "MMseqs2 not found. Please install it: conda install -c conda-forge -c bioconda mmseqs2" + ) + else: + # Run MMSeqs + cmd = f"mmseqs easy-cluster {fasta_fname} pdb_cluster tmp --min-seq-id {min_seq_id} -c {coverage} --cov-mode 1" + log.info(f"Clustering with: {cmd}") + subprocess.run(cmd.split()) + os.rename( + "pdb_cluster_rep_seq.fasta", self.root_dir / cluster_fname + ) + log.info("Done clustering!") + # Otherwise, read from disk + elif os.path.exists(self.root_dir / cluster_fname): + log.info( + f"Found existing clusters. Loading clusters from disk: {self.root_dir / cluster_fname}" + ) + + # Read FASTA + df = self.from_fasta( + ids="chain", filename=str(self.root_dir / cluster_fname) + ) + if update: + self.df = df + + # Split FASTA + return self.split_clusters(df, update) if self.splits_provided else df + + def split_df_into_time_frames( + self, + df: pd.DataFrame, + splits: List[str], + split_time_frames: List[np.datetime64], + ) -> Dict[str, pd.DataFrame]: + """ + Split the provided DataFrame sequentially according to given + time frames. + + :param df: DataFrame to split. + :type df: pd.DataFrame + :param splits: Names of splits into which to divide the + provided DataFrame. + :type splits: List[str] + :param split_time_frames: Time frames into which to split the + provided DataFrame. + :type split_time_frames: List[np.datetime64] + :return: Dictionary of DataFrame splits. + :rtype: Dict[str, pd.DataFrame] + """ + assert len(splits) == len( + split_time_frames + ), f"Number of splits ({len(splits)}) must match number of time frames ({len(split_time_frames)})." + assert self._frames_are_sequential( + split_time_frames + ), "Time frames must be sequential." + + # Split DataFrames + start_datetime = df.deposition_date.min() + df_splits = {} + for split_index in range(len(splits)): + split = splits[split_index] + end_datetime = split_time_frames[split_index] + df_split = df.loc[ + (df.deposition_date >= start_datetime) + & (df.deposition_date < end_datetime) + ] + df_splits[split] = df_split + start_datetime = end_datetime + + # Identify any remaining rows + start_datetime = end_datetime + end_datetime = df.deposition_date.max() + num_remaining_rows = df.loc[ + (df.deposition_date >= start_datetime) + & (df.deposition_date <= end_datetime) + ].shape[0] + + # Ensure there are no duplicated rows between splits + all_splits_df = pd.concat([df_splits[split] for split in splits]) + assert ( + len(all_splits_df) == len(df) - num_remaining_rows + ), "Number of rows changed during split operations." + assert ( + len( + all_splits_df.drop(self.list_columns, axis=1).drop_duplicates() + ) + == len(df) - num_remaining_rows + ), "Duplicate rows found in splits." + + df_split_sizes = " ".join( + [str(df_splits[split].shape[0]) for split in df_splits] + ) + log.info( + f"Deposition date-derived dataset splits of sizes: {df_split_sizes}" + ) + + return df_splits + + def split_by_deposition_date( + self, + df: pd.DataFrame, + update: bool = False, + ) -> Dict[str, pd.DataFrame]: + """Split molecules based on their deposition date. + + :param df: DataFrame containing the molecule sequences to split. + :type df: pd.DataFrame + :param update: Whether to update the selection to the PDB entries + defaults to ``False``. + :type update: bool, optional + + :return: A Dictionary of split names mapping to DataFrames of + sequence splits based on the sequential time frames given. + :rtype: Dict[str, pd.DataFrame] + """ + split_time_frames_provided = self.split_time_frames is not None + assert ( + split_time_frames_provided + ), "Split time frames must be provided." + + # Split sequences + time_frames = " ".join([str(f) for f in self.split_time_frames]) + log.info(f"Splitting sequences into time frames: {time_frames}") + df_splits = self.split_df_into_time_frames( + df, self.splits, self.split_time_frames + ) + log.info("Done splitting sequences") + + # Update splits + for split in self.splits: + if update: + df_split = df_splits[split] + if self.df_splits[split] is not None: + self.df_splits[split] = self.merge_df_splits( + self.df_splits[split], df_split, split + ) + else: + self.df_splits[split] = df_split + df_splits[split] = self.df_splits[split] + + return df_splits + + def filter_by_deposition_date( + self, max_deposition_date: np.datetime64, update: bool = False + ) -> Union[pd.DataFrame, Dict[str, pd.DataFrame]]: + """ + Select molecules deposited on or before a given date. + + :param max_deposition_date: Maximum deposition date of molecule. + :type max_deposition_date: np.datetime64 + :param update: Whether to modify the DataFrame in place, defaults to + ``False``. + :type update: bool, optional + + :return: Either a single DataFrame of sequences or a + Dictionary of split names mapping to DataFrames of + sequences split successively by their deposition date. + :rtype: Union[pd.DataFrame, Dict[str, pd.DataFrame]] + """ + # Drop missing deposition dates + df = self.df.dropna().loc[ + self.df.deposition_date < max_deposition_date + ] + if update: + self.df = df + + # Split sequences + return ( + self.split_by_deposition_date(df, update) + if self.splits_provided + else df + ) + + def reset(self) -> pd.DataFrame: + """Reset the dataset to the original DataFrame source. + + :return: The source dataset DataFrame. + :rtype: pd.DataFrame + """ + self.df = self.source.copy() + return self.df + + def download_pdbs( + self, + out_dir=".", + format="pdb", + splits: Optional[List[str]] = None, + overwrite: bool = False, + max_workers: int = 8, + chunksize: int = 32, + ): + """Download PDB files in the current selection. + + :param out_dir: Output directory, defaults to ``"."`` + :type out_dir: str, optional + :param format: Filetype to download. ``pdb`` or ``mmtf``. + :type format: str + :param splits: Names of splits for which to perform the operation, + defaults to ``None``. + :type splits: Optional[List[str]], optional + :param overwrite: Overwrite existing files, defaults to ``False``. + :type overwrite: bool, optional + :param max_workers: Number of processes to use, defaults to ``8``. + :type max_workers: int, optional + :param chunksize: Chunk size for each worker, defaults to ``32``. + :type chunksize: int, optional + """ + log.info( + f"Downloading {len(self.get_unique_pdbs(splits))} PDB files..." + ) + download_pdb_multiprocessing( + self.get_unique_pdbs(splits), + out_dir, + format=format, + overwrite=overwrite, + max_workers=max_workers, + chunksize=chunksize, + ) + + def write_chains( + self, + splits: Optional[List[str]] = None, + models: List[int] = [1], + force: bool = False, + ) -> List[Path]: + # sourcery skip: simplify-len-comparison, use-named-expression + """Write chains in current selection to disk. e.g., we create a file + of the form ``4hbb_A.pdb`` for chain ``A`` of PDB file ``4hhb.pdb``. + + If the PDB files are not contained in ``self.pdb_dir``, they are + downloaded. + + :param splits: Names of splits for which to perform the operation, + defaults to ``None``. + :type splits: Optional[List[str]], optional + :param models: List of indices of models from which to extract chains, + defaults to ``[1]``. + :type models: List[int], optional + :param force: Whether to force downloads of selections containing + unavailable PDBs, defaults to ``False``. + :type force: bool, optional + :return: List of paths to written files. + :rtype: List[Path] + """ + + splits_df = self.get_splits(splits) + if not force: + self._check_download_availability(splits_df, raise_error=True) + # Get dictionary of PDB code : List[Chains] + df = splits_df.groupby("pdb")["chain"].agg(list).to_dict() + + # Check we have all source PDB files + downloaded = os.listdir(self.pdb_dir) + downloaded = [f for f in downloaded if f.endswith(".pdb")] + + to_download = [k for k in df.keys() if f"{k}.pdb" not in downloaded] + if len(to_download) > 0: + log.info(f"Downloading {len(to_download)} PDB files...") + download_pdb_multiprocessing( + to_download, self.pdb_dir, overwrite=True + ) + log.info("Done downloading PDB files") + + # Iterate over dictionary and write chains to separate files + log.info("Extracting chains...") + paths = [] + for k, v in tqdm(df.items()): + in_file = os.path.join(self.pdb_dir, f"{k}.pdb") + paths.append( + extract_chains_to_file( + in_file, v, out_dir=self.pdb_dir, models=models + ) + ) + log.info("Done extracting chains") + + # Flatten list of paths + return [Path(num) for sublist in paths for num in sublist] + + def from_fasta( + self, ids: str, filename: str, splits: Optional[List[str]] = None + ) -> pd.DataFrame: + """Create a selection from a FASTA file. + + :param ids: One of ``"chain"`` or ``"pdb"``. i.e., Whether the + FASTA is indexed by chains (i.e., ``3eiy_A``) or PDB ids (``3eiy``). + :type ids: str + :param filename: Name of FASTA file. + :type filename: str + :param splits: Names of splits for which to perform the operation, + defaults to ``None``. + :type splits: Optional[List[str]], optional + + :return: DataFrame of selected molecules. + :rtype: pd.DataFrame + """ + fasta = read_fasta(self.root_dir / filename) + seq_ids = list(fasta.keys()) + splits_df = self.get_splits(splits, source=True) + if ids == "chain": + return splits_df.loc[splits_df.id.isin(seq_ids)] + elif ids == "pdb": + return splits_df.loc[splits_df.pdb.isin(seq_ids)] + else: + raise ValueError( + "Invalid parameter ids. Must be 'chain' or 'pdb'." + ) + + def to_chain_sequence_mapping_dict( + self, splits: Optional[List[str]] + ) -> Dict[str, str]: + """Return a dictionary of sequences indexed by chains. + + :param splits: Names of splits for which to perform the operation, + defaults to ``None``. + :type splits: Optional[List[str]], optional + + :return: Dictionary of chain-sequence mappings. + :rtype: Dict[str, str] + """ + splits_df = self.get_splits(splits) + self._check_download_availability(splits_df, raise_error=False) + return ( + splits_df[["id", "sequence"]].set_index("id").to_dict()["sequence"] + ) + + def to_fasta(self, filename: str, splits: Optional[List[str]] = None): + """Write the dataset to a FASTA file (indexed by chain id). + + :param filename: Name of the output FASTA file. + :type filename: str + :param splits: Names of splits for which to perform the operation, + defaults to ``None``. + :type splits: Optional[List[str]], optional + """ + self._check_download_availability( + self.get_splits(splits), raise_error=False + ) + with open(filename, "w") as f: + for k, v in self.to_chain_sequence_mapping_dict(splits).items(): + f.write(f">{k}\n") + f.write(f"{v}\n") + + @staticmethod + def _check_download_availability(df: pd.DataFrame, raise_error: bool): + """Check whether the selection contains PDBs that are not available + for download in PDB format. + + :param df: DataFrame of selected molecules to check. + :type df: pd.DataFrame + :param raise_error: Whether to raise an error if unavailable PDBs are + found. Otherwise a warning is logged. + :type raise_error: bool + :raises ValueError: Raised if ``raise_error`` is ``True`` and + unavailable PDB files are found in ``df``. + """ + if not all(df.pdb_file_available): + unavailable = df.loc[ + df.pdb_file_available == False, "pdb" + ].to_list() + if raise_error: + raise ValueError( + f"You are exporting a selection that contains {len(unavailable)} PDB(s) unavailable for download in PDB format: {unavailable}" + ) + else: + log.warning( + f"You are exporting a selection that contains {len(unavailable)} PDB(s) unavailable for download in PDB format: {unavailable}" + ) + + def to_csv(self, fname: str, splits: Optional[List[str]] = None): + """Write the selection to a CSV file. + + :param fname: Path to CSV file. + :type fname: str + :param splits: Names of splits for which to perform the operation, + defaults to ``None``. + :type splits: Optional[List[str]], optional + """ + splits_df = self.get_splits(splits) + self._check_download_availability(splits_df, raise_error=False) + log.info( + f"Writing selection ({len(splits_df)} chains) to CSV file: {fname}" + ) + + splits_df.to_csv(fname, index=False) + + def merge_pdb_chain_groups(self, group: DataFrameGroupBy) -> pd.DataFrame: + """Combine groups of chains associated with the same PDB code. + + :param group: A DataFrame group representing collections of + PDB codes with their associated chains. + :type group: DataFrameGroupBy + :return: Group of PDB codes and their associated chains as a DataFrame. + :rtype: pd.DataFrame + """ + return pd.DataFrame( + {"pdb": [group["pdb"].iloc[0]], "chain": [group["chain"].tolist()]} + ) + + def select_pdb_by_criterion( + self, pdb: PandasPdb, field: str, field_values: List[Any] + ) -> PandasPdb: + """Filter a PDB using a field selection. + + :param pdb: The PDB object to filter by a field. + :type pdb: PandasPdb + :param field: The field by which to filter the PDB. + :type field: str + :param field_values: The field values by which to filter + the PDB. + :type field_values: List[Any] + + :return: The filtered PDB object. + :rtype: PandasPdb + """ + for key in pdb.df: + if field in pdb.df[key]: + filtered_pdb = pdb.df[key][ + pdb.df[key][field].isin(field_values) + ] + if "ATOM" in key: + assert ( + len(filtered_pdb) > 0 + ), "Filtered DataFrame must contain atoms." + pdb.df[key] = filtered_pdb + return pdb + + def write_out_pdb_chain_groups( + self, + df: pd.DataFrame, + pdb_dir: str, + out_dir: str, + split: str, + merge_fn: Callable, + max_num_chains_per_pdb_code: int = 1, + ): + """Record groups of PDB codes and associated chains + as collated PDB files. + + :param df: DataFrame containing the PDB codes and chains + to group and record. + :type df: pd.DataFrame + :param pdb_dir: Path to PDB input directory. + :type pdb_dir: str + :param out_dir: The root directory in which to store records. + :type out_dir: str + :param split: The split with which to store records. + :type split: str + :param merge_fn: The PDB code-chain grouping function to use. + :type merge_fn: Callable + :param max_num_chains_per_pdb_code: Maximum number of chains + to collate into a matching PDB file. + :type max_num_chains_per_pdb_code: int, optional + """ + if len(df) > 0: + split_dir = Path(out_dir) / split + os.makedirs(str(split_dir), exist_ok=True) + + df_sorted = df.sort_values("pdb") + df_merged = df_sorted.groupby("pdb").apply(merge_fn) + df_merged = df_merged.reset_index(drop=True) + + for _, entry in tqdm(df_merged.iterrows()): + pdb_code, chains = entry["pdb"], entry["chain"] + chains = ( + chains + if max_num_chains_per_pdb_code == -1 + else chains[:max_num_chains_per_pdb_code] + ) + + input_pdb_filepath = Path(pdb_dir) / f"{pdb_code}.pdb" + output_pdb_filepath = split_dir / f"{pdb_code}.pdb" + + if not os.path.exists(str(output_pdb_filepath)): + try: + pdb = PandasPdb().read_pdb(str(input_pdb_filepath)) + except FileNotFoundError: + log.info( + f"Failed to load {str(input_pdb_filepath)}. Perhaps it is not longer available to download from the PDB?" + ) + continue + pdb_chains = self.select_pdb_by_criterion( + pdb, "chain_id", chains + ) + pdb_chains.to_pdb(str(output_pdb_filepath)) + + def write_df_pdbs( + self, + pdb_dir: str, + df: pd.DataFrame, + out_dir: str = "collated_pdb", + splits: Optional[List[str]] = None, + max_num_chains_per_pdb_code: int = 1, + ): + """Write the given selection as a collection of PDB files. + + :param pdb_dir: Path to PDB input directory. + :type pdb_dir: str + :param df: DataFrame on which to perform the operation, + defaults to ``None``. + :type df: pd.DataFrame + :param out_dir: Name of directory in which to store + collated PDB files. + :type out_dir: str, optional + :param splits: Names of splits for which to perform the operation, + defaults to ``None``. + :type splits: Optional[List[str]], optional + :param max_num_chains_per_pdb_code: Maximum number of chains + to collate into a matching PDB file. + :type max_num_chains_per_pdb_code: int, optional + """ + out_dir = Path(pdb_dir) / out_dir + os.makedirs(out_dir, exist_ok=True) + + if splits is not None: + for split in splits: + split_df = df.loc[df.split == split] + self.write_out_pdb_chain_groups( + df=split_df, + pdb_dir=pdb_dir, + out_dir=out_dir, + split=split, + merge_fn=self.merge_pdb_chain_groups, + max_num_chains_per_pdb_code=max_num_chains_per_pdb_code, + ) + else: + self.write_out_pdb_chain_groups( + df=df, + pdb_dir=pdb_dir, + out_dir=out_dir, + split="full", + merge_fn=self.merge_pdb_chain_groups, + max_num_chains_per_pdb_code=max_num_chains_per_pdb_code, + ) + + def export_pdbs( + self, + pdb_dir: str, + splits: Optional[List[str]] = None, + max_num_chains_per_pdb_code: int = 1, + force: bool = False, + ): + """Write the selection as a collection of PDB files. + + :param pdb_dir: Path to PDB output directory. + :type pdb_dir: str + :param splits: Names of splits for which to perform the operation, + defaults to ``None``. + :type splits: Optional[List[str]], optional + :param max_num_chains_per_pdb_code: Maximum number of chains + to collate into a matching PDB file. + :type max_num_chains_per_pdb_code: int, optional + :param force: Whether to raise an error if the download selection + contains PDBs which are not available in PDB format. + """ + split_dfs = self.get_splits(splits) + if not force: + self._check_download_availability(split_dfs, raise_error=True) + log.info( + f"Writing selection ({len(split_dfs)} PDB chains) to directory: {pdb_dir}" + ) + + self.write_df_pdbs( + pdb_dir, + split_dfs, + splits=splits, + max_num_chains_per_pdb_code=max_num_chains_per_pdb_code, + ) + log.info("Done writing selection of PDB chains") diff --git a/graphein/ml/datasets/torch_geometric_dataset.py b/graphein/ml/datasets/torch_geometric_dataset.py index f57e26fa..c97196e7 100644 --- a/graphein/ml/datasets/torch_geometric_dataset.py +++ b/graphein/ml/datasets/torch_geometric_dataset.py @@ -22,7 +22,7 @@ download_pdb, download_pdb_multiprocessing, ) -from graphein.utils.utils import import_message +from graphein.utils.dependencies import import_message try: import torch diff --git a/graphein/ml/metrics/tm_score.py b/graphein/ml/metrics/tm_score.py index a6ce814b..bc24e34f 100644 --- a/graphein/ml/metrics/tm_score.py +++ b/graphein/ml/metrics/tm_score.py @@ -1,6 +1,8 @@ from typing import Union +import numpy as np import torch +from torch_geometric.utils import unbatch from torchmetrics import Metric from ...protein.tensor.types import AtomTensor, CoordTensor @@ -67,8 +69,8 @@ def higher_is_better(self): def update( self, - pred: Union[COORD_TENSOR, ATOM_TENSOR], - target: Union[COORD_TENSOR, ATOM_TENSOR], + pred: Union[CoordTensor, AtomTensor], + target: Union[CoordTensor, AtomTensor], batch: torch.Tensor, ): y = unbatch(target, batch) diff --git a/graphein/ml/visualisation.py b/graphein/ml/visualisation.py index cbc08195..c90dc179 100644 --- a/graphein/ml/visualisation.py +++ b/graphein/ml/visualisation.py @@ -7,7 +7,7 @@ import networkx as nx import plotly.graph_objects as go -from graphein.utils.utils import import_message +from graphein.utils.dependencies import import_message from ..protein.visualisation import plotly_protein_structure_graph from .conversion import GraphFormatConvertor @@ -19,7 +19,7 @@ submodule="graphein.ml.conversion", package="torch_geometric", pip_install=True, - conda_channel="rusty1s", + conda_channel="pyg", ) try: diff --git a/graphein/molecule/atoms.py b/graphein/molecule/atoms.py index 78c25189..313d8afd 100644 --- a/graphein/molecule/atoms.py +++ b/graphein/molecule/atoms.py @@ -14,12 +14,14 @@ from typing import Dict, List -from graphein.utils.utils import import_message +from graphein.utils.dependencies import import_message try: import rdkit.Chem as Chem except ImportError: - import_message("graphein.molecule.atoms", "rdkit", "rdkit", True) + import_message( + "graphein.molecule.atoms", "rdkit", "rdkit", True, extras=True + ) BASE_ATOMS: List[str] = [ diff --git a/graphein/molecule/features/graph/molecule.py b/graphein/molecule/features/graph/molecule.py index 1e6cfe72..04f3eebb 100644 --- a/graphein/molecule/features/graph/molecule.py +++ b/graphein/molecule/features/graph/molecule.py @@ -23,14 +23,18 @@ get_qed_score, get_shape_moments, ) -from graphein.utils.utils import import_message +from graphein.utils.dependencies import import_message try: from rdkit import Chem from rdkit.Chem import Descriptors except ImportError: import_message( - "graphe in.molecule.features.graph.molecule", "rdkit", "rdkit", True + "graphe in.molecule.features.graph.molecule", + "rdkit", + "rdkit", + True, + extras=True, ) diff --git a/graphein/molecule/graphs.py b/graphein/molecule/graphs.py index b82f07fe..bf2c7dcf 100644 --- a/graphein/molecule/graphs.py +++ b/graphein/molecule/graphs.py @@ -16,12 +16,12 @@ from loguru import logger as log from tqdm.contrib.concurrent import process_map, thread_map +from graphein.utils.dependencies import import_message from graphein.utils.utils import ( annotate_edge_metadata, annotate_graph_metadata, annotate_node_metadata, compute_edges, - import_message, ) from .chembl import get_smiles_from_chembl diff --git a/graphein/molecule/utils.py b/graphein/molecule/utils.py index 8c209e05..876e901f 100644 --- a/graphein/molecule/utils.py +++ b/graphein/molecule/utils.py @@ -21,7 +21,7 @@ from scipy.sparse import csr_matrix from scipy.sparse.csgraph import minimum_spanning_tree -from graphein.utils.utils import import_message +from graphein.utils.dependencies import import_message try: import rdkit @@ -38,12 +38,16 @@ from rdkit.Chem.Descriptors3D import NPR1, NPR2 from rdkit.Chem.rdMolTransforms import ComputeCentroid except ImportError: - import_message("graphein.molecule.utils", "rdkit", "rdkit", True) + import_message( + "graphein.molecule.utils", "rdkit", "rdkit", True, extras=True + ) try: import selfies as sf except ImportError: - import_message("graphein.molecule.utils", "selfies", None, True) + import_message( + "graphein.molecule.utils", "selfies", None, True, extras=True + ) MST_MAX_WEIGHT: int = 100 diff --git a/graphein/molecule/zinc.py b/graphein/molecule/zinc.py index b8d71410..93dabd6d 100644 --- a/graphein/molecule/zinc.py +++ b/graphein/molecule/zinc.py @@ -15,12 +15,14 @@ from tqdm.rich import tqdm -from graphein.utils.utils import import_message +from graphein.utils.dependencies import import_message try: from smilite import * except ImportError: - import_message("graphein.molecule.zinc", "smilite", "smilite", True) + import_message( + "graphein.molecule.zinc", "smilite", "smilite", True, extras=True + ) def get_smiles_from_zinc(zinc_id: str, backend="zinc15") -> str: diff --git a/graphein/ppi/features/node_features.py b/graphein/ppi/features/node_features.py index 6c62fc7b..9df9647c 100644 --- a/graphein/ppi/features/node_features.py +++ b/graphein/ppi/features/node_features.py @@ -8,21 +8,9 @@ from typing import Any, Dict import networkx as nx +from bioservices import HGNC, UniProt from loguru import logger as log -from graphein.utils.utils import import_message - -try: - from bioservices import HGNC, UniProt -except ImportError: - message = import_message( - submodule="graphein.ppi.features.nodes_features", - package="bioservices", - conda_channel="bioconda", - pip_install=True, - ) - log.warning(message) - def add_sequence_to_nodes(n: str, d: Dict[str, Any]): """ diff --git a/graphein/protein/features/graph/dynamics.py b/graphein/protein/features/graph/dynamics.py index f4e8b034..62a1a550 100644 --- a/graphein/protein/features/graph/dynamics.py +++ b/graphein/protein/features/graph/dynamics.py @@ -1,7 +1,7 @@ import networkx as nx import numpy as np -from graphein.utils.utils import import_message +from graphein.utils.dependencies import import_message try: import prody diff --git a/graphein/protein/features/nodes/aaindex.py b/graphein/protein/features/nodes/aaindex.py index d01beebc..34f12711 100644 --- a/graphein/protein/features/nodes/aaindex.py +++ b/graphein/protein/features/nodes/aaindex.py @@ -4,7 +4,8 @@ import networkx as nx from loguru import logger as log -from graphein.utils.utils import import_message, protein_letters_3to1_all_caps +from graphein.utils.dependencies import import_message +from graphein.utils.utils import protein_letters_3to1_all_caps try: from pyaaisc import Aaindex @@ -13,6 +14,7 @@ submodule="graphein.protein.features.nodes.aaindex", package="pyaaisc", pip_install=True, + extras=True, ) log.warning(message) diff --git a/graphein/protein/features/nodes/dssp.py b/graphein/protein/features/nodes/dssp.py index ea0ec237..1b28cf0d 100644 --- a/graphein/protein/features/nodes/dssp.py +++ b/graphein/protein/features/nodes/dssp.py @@ -15,7 +15,8 @@ from Bio.PDB.DSSP import dssp_dict_from_pdb_file, residue_max_acc from graphein.protein.resi_atoms import STANDARD_AMINO_ACID_MAPPING_1_TO_3 -from graphein.protein.utils import is_tool, save_pdb_df_to_pdb +from graphein.protein.utils import save_pdb_df_to_pdb +from graphein.utils.dependencies import is_tool DSSP_COLS = [ "chain", diff --git a/graphein/protein/features/sequence/embeddings.py b/graphein/protein/features/sequence/embeddings.py index 373043c4..543237a4 100644 --- a/graphein/protein/features/sequence/embeddings.py +++ b/graphein/protein/features/sequence/embeddings.py @@ -19,7 +19,7 @@ compute_feature_over_chains, subset_by_node_feature_value, ) -from graphein.utils.utils import import_message +from graphein.utils.dependencies import import_message try: import torch @@ -39,6 +39,7 @@ submodule="graphein.protein.features.sequence.embeddings", package="biovec", pip_install=True, + extras=True, ) log.warning(message) diff --git a/graphein/protein/folding_utils.py b/graphein/protein/folding_utils.py index 5a297911..54f579a0 100644 --- a/graphein/protein/folding_utils.py +++ b/graphein/protein/folding_utils.py @@ -9,13 +9,15 @@ pip install 'openfold @ git+https://github.com/aqlaboratory/openfold.git@4b41059694619831a7db195b7e0988fc4ff3a307' """ +import os +import subprocess from functools import lru_cache -from typing import Dict, Optional +from typing import Dict, List, Optional import requests from loguru import logger as log -from graphein.utils.utils import import_message +from graphein.utils.dependencies import import_message, is_tool try: import torch @@ -39,11 +41,26 @@ ) log.warning(message) +try: + import foldcomp +except ImportError: + message = import_message( + "graphein.protein.folding_utils", + package="foldcomp", + pip_install=True, + extras=True, + ) + log.warning(message) + @lru_cache -def _get_model() -> torch.nn.Module: +def _get_model(model: str = "v1") -> torch.nn.Module: """Loads the ESMFold model.""" - model = esm.pretrained.esmfold_v1() + if model == "v1": + model = esm.pretrained.esmfold_v1() + elif model == "v0": + model = esm.pretrained.esmfold_v0() + model = model.eval().cuda() return model @@ -68,11 +85,176 @@ def esmfold(sequence: str, out_path: str): f.write(output) +def esmfold_fasta( + fasta: str, + out_dir: str, + num_recycles: int = 4, + max_tokens: Optional[int] = None, + chunk_size: Optional[int] = None, + cpu_only: bool = False, + cpu_offload: bool = False, +): + """Batch fold a fasta file with ESMFold. + + Multimer prediction can be done with chains separated by ``:``. + + :param fasta: Path to FASTA file + :type fasta: str + :param out_dir: Path to output directory + :type out_dir: str + :param num_recycles: Number of recycles to perform. Defaults to number used + in training (4). + :type num_recycles: int + :param max_tokens: Maximum number of tokens per gpu forward-pass. This + will group shorter sequences together for batched prediction. Lowering + this can help with out of memory issues, if these occur on short + sequences. + :type max_tokens: int + :param chunk_size: Chunks axial attention computation to reduce memory + usage from O(L^2) to O(L). Equivalent to running a for loop over chunks + of of each dimension. Lower values will result in lower memory usage at + the cost of speed. Recommended values: ``128``, ``64``, ``32``. + Default: ``None``. + :type chunk_size: int + :param cpu_only: CPU only + :type cpu_only: bool + :param cpu_offload: Enable CPU offloading + :type cpu_offload: bool + :raises FileNotFoundError: If fasta file not found. + """ + is_tool("esm-fold", error=True) + if not os.path.exists(fasta): + raise FileNotFoundError(f"File {fasta} not found.") + + if not os.path.exists(out_dir): + os.makedirs(out_dir) + + command = f"esm-fold --fasta {fasta} " + command += f"-o {out_dir} " + command += f"--num-recycles {num_recycles} " + if max_tokens is not None: + command += f"--max-tokens-per-batch {max_tokens} " + if chunk_size is not None: + command += f"--chunk-size {chunk_size} " + if cpu_only: + command += "--cpu-only" + if cpu_offload: + command += "--cpu-offload" + log.info(f"Running command: {command}") + subprocess.run(command, shell=True) + + +def esm_embed_fasta( + fasta: str, + out_dir: str, + model: str = "esm2_t33_650M_UR50D", + max_tokens: Optional[int] = None, + repr_layers: Optional[List[int]] = [0, 32, 33], + include: Optional[List[str]] = ["mean", "per_tok"], + truncation_seq_length: Optional[int] = None, +): + """ + Batch embed a fasta file with ESM. + + + Default parameters compute final-layer embedding from ESM-2. + + .. code-block:: bash + + python scripts/extract.py esm2_t33_650M_UR50D examples/data/some_proteins.fasta \ + examples/data/some_proteins_emb_esm2 --repr_layers 0 32 33 --include mean per_tok + + :param fasta: Path to FASTA file. + :type fasta: str + :param out_dir: Path to output directory. + :type out_dir: str + :param model: PyTorch model file OR name of pretrained model to + download (see README for models) Defaults to ``esm2_t33_650M_UR50D``. + :param repr_layers: layers indices from which to extract representations + (0 to num_layers, inclusive). + :type repr_layers: List[int] + :param max_tokens: Maximum number of tokens per gpu forward-pass. + :type max_tokens: Optional[int] + :param include: List of representations to include in the output. + {mean,per_tok,bos,contacts} [{mean,per_tok,bos,contacts} ...]. Default + is ``["mean", "per_tok"]``. + :type include: List[str] + :param truncation_seq_length: Truncate sequences longer than this value. + :type truncation_seq_length: int + """ + is_tool("esm-extract", error=True) + if not os.path.exists(fasta): + raise FileNotFoundError(f"File {fasta} not found.") + + if not os.path.exists(out_dir): + os.makedirs(out_dir) + + cmd = f"esm-extract {model} {fasta} {out_dir} " + if repr_layers is not None: + cmd += f"--repr_layers {' '.join([str(l) for l in repr_layers])} " + if include is not None: + cmd += f"--include {' '.join(include)} " + if truncation_seq_length is not None: + cmd += f"--truncation_seq_length {truncation_seq_length} " + if max_tokens is not None: + cmd += f"--toks_per_batch {max_tokens} " + log.info(f"Running command: {cmd}") + subprocess.run(cmd, shell=True) + + +def foldcompress_file(fname: str, anchor_residue_threshold: int = 25): + """Compress a PDB file using the FoldCompress algorithm. + + :param fname: Path to PDB file. + :type fname: str + :param anchor_residue_threshold: Threshold for anchor residues. 25 should + give a RMSD ~0.07A. A reset point every 200 residues will give a RMSD + ~0.2A + :type anchor_residue_threshold: int + """ + if not os.path.exists(fname): + raise FileNotFoundError(f"File {fname} not found.") + if not fname.endswith(".pdb"): + raise ValueError("Can only compress PDB files.") + + with open(fname, "r") as f: + src = f.read() + + fcz = foldcomp.compress(fname, src, anchor_residue_threshold) + + stem = os.path.splitext(fname)[0] + with open(f"{stem}.fcz", "wb") as f: + f.write(fcz) + + +def foldcompress_database( + db_name: str, dir_path: str, fnames: Optional[List[str]] +): + """ + Compress all PDB files in the database using the FoldCompress algorithm. + """ + is_tool("foldcomp", error=True) + cmd = f"foldcomp compress {dir_path} {db_name} --db" + log.info(f"Compressing {dir_path}. Running command: {cmd}") + subprocess.run(cmd, shell=True) + + if fnames is not None: + is_tool("mmseqs", error=True) + log.info("Writing selection IDs") + id_path = os.path.join(dir_path, f"{db_name}id_list.txt") + with open(id_path, "w") as f: + f.write("\n".join(fnames)) + + cmd = f"mmseqs createsubdb --subdb-mode 0 --id-mode 1 {id_path} {db_name} {db_name}_selection" + log.info(f"Extracing {len(fnames)} selections. Running command: {cmd}") + subprocess.run(cmd, shell=True) + + def esmfold_web( sequence: str, out_path: Optional[str] = None, version: int = 1 ): - """Fold a protein sequence using the ESMFold model from the ESMFold server at - https://api.esmatlas.com/foldSequence/v1/pdb/. + """Fold a protein sequence using the ESMFold model from the ESMFold server + at https://api.esmatlas.com/foldSequence/v1/pdb/. Parameters ---------- diff --git a/graphein/protein/meshes.py b/graphein/protein/meshes.py index 28c6e70b..167e1523 100644 --- a/graphein/protein/meshes.py +++ b/graphein/protein/meshes.py @@ -14,8 +14,8 @@ from loguru import logger as log from graphein.protein.config import ProteinMeshConfig +from graphein.utils.dependencies import import_message from graphein.utils.pymol import MolViewer -from graphein.utils.utils import import_message try: from pytorch3d.structures import Meshes diff --git a/graphein/protein/tensor/angles.py b/graphein/protein/tensor/angles.py index d451d0bb..e869a94b 100644 --- a/graphein/protein/tensor/angles.py +++ b/graphein/protein/tensor/angles.py @@ -10,7 +10,7 @@ import numpy as np from loguru import logger as log -from graphein.utils.utils import import_message +from graphein.utils.dependencies import import_message from ..resi_atoms import ATOM_NUMBERING, CHI_ANGLES_ATOMS from .testing import has_nan @@ -23,6 +23,7 @@ "graphein.protein.tensor.angles", "einops", pip_install=True, + extras=True, ) try: diff --git a/graphein/protein/tensor/data.py b/graphein/protein/tensor/data.py index 5ebd90f1..da8d786b 100644 --- a/graphein/protein/tensor/data.py +++ b/graphein/protein/tensor/data.py @@ -194,7 +194,7 @@ def from_dataframe( :rtype: Protein """ self.id = id - self.x = protein_df_to_tensor( + self.coords = protein_df_to_tensor( df, atoms_to_keep=atoms_to_keep, fill_value=self.fill_value ) self.residues = get_sequence( @@ -279,7 +279,7 @@ def to_dataframe( .. see:: :func:`graphein.protein.tensor.io.to_dataframe` - :param x: AtomTensor, defaults to ``None`` (uses ``Protein.x``) + :param x: AtomTensor, defaults to ``None`` (uses ``Protein.coords``) :type x: Optional[Union[AtomTensor, BackboneTensor]], optional :param cache: Whether to store the dataframe as a ``Protein`` attribute, defaults to ``None``. @@ -291,7 +291,7 @@ def to_dataframe( """ if x is None: - x = self.x + x = self.coords out = to_dataframe( x=x, fill_value=self.fill_value, @@ -328,7 +328,7 @@ def to_pdb( .. seealso:: :meth:`graphein.protein.tensor.io.to_dataframe` - :param x: ``AtomTensor``, defaults to ``None`` (uses ``Protein.x``) + :param x: ``AtomTensor``, defaults to ``None`` (uses ``Protein.coords``) :type x: Optional[Union[AtomTensor, BackboneTensor]], optional :param out_path: Path to output file, defaults to ``None`` (``{Protein.id}.pdb``) @@ -341,7 +341,7 @@ def to_pdb( if out_path is None: out_path = self.id + ".pdb" if x is None: - x = self.x + x = self.coords to_pdb(x, out_path, gz, **kwargs) def from_pdb_code( @@ -501,7 +501,7 @@ def alpha_carbon(self, cache: Optional[str] = None) -> CoordTensor: :rtype: graphein.protein.tensor.types.CoordTensor """ - out = get_c_alpha(self.x) + out = get_c_alpha(self.coords) if cache is not None: setattr(self, cache, out) return out @@ -529,7 +529,7 @@ def backbone(self, cache: Optional[str] = None) -> BackboneTensor: :return: Backbone coordinates ``[Length x 4 x 3]`` :rtype: graphein.protein.tensor.types.BackboneTensor """ - out = get_backbone(self.x) + out = get_backbone(self.coords) if cache is not None: setattr(self, cache, out) return out @@ -549,7 +549,7 @@ def backbone_frames( :return: _description_ :rtype: Tuple[BackboneFrameTensor, CoordTensor] """ - out = get_backbone_frames(self.x) + out = get_backbone_frames(self.coords) if cache is not None: setattr(self, cache, out) return out @@ -578,7 +578,7 @@ def idealize_backbone( :rtype: AtomTensor """ if x is None: - x = self.x + x = self.coords return idealize_backbone(x, lr=lr, n_iter=n_iter, inplace=inplace) def full_atom_coords(self, cache: Optional[str] = None) -> CoordTensor: @@ -593,7 +593,7 @@ def full_atom_coords(self, cache: Optional[str] = None) -> CoordTensor: :return: Tensor of atom positions. :rtype: CoordTensor """ - out = get_full_atom_coords(self.x, fill_value=self.fill_value) + out = get_full_atom_coords(self.coords, fill_value=self.fill_value) if cache is not None: setattr(self, cache, out) return out @@ -605,7 +605,7 @@ def dihedrals( """ .. see:: :func:`graphein.protein.tensor.angles.dihedrals` """ - out = dihedrals(self.x, rad=rad, embed=embed) + out = dihedrals(self.coords, rad=rad, embed=embed) if cache is not None: setattr(self, cache, out) @@ -622,7 +622,7 @@ def sidechain_torsion(self, cache: Optional[str] = None) -> TorsionTensor: , (not stored). :type cache: Optional[str] """ - return sidechain_torsion(self.x, self.residues) + return sidechain_torsion(self.coords, self.residues) def kappa( self, @@ -640,7 +640,7 @@ def kappa( (not stored). :type cache: Optional[str] """ - out = kappa(self.x, rad=rad, embed=embed) + out = kappa(self.coords, rad=rad, embed=embed) if cache is not None: setattr(self, cache, out) return out @@ -658,7 +658,7 @@ def alpha( (not stored). :type cache: Optional[str] """ - out = alpha(self.x, rad=rad, embed=embed) + out = alpha(self.coords, rad=rad, embed=embed) if cache is not None: setattr(self, cache, out) return out @@ -677,8 +677,8 @@ def align_to( """ out = kabsch( - self.x, - other.x, + self.coords, + other.coords, ca_only=ca_only, fill_value=self.fill_value, return_transformed=return_transformed, @@ -710,7 +710,7 @@ def is_complete(self) -> bool: complete structure. :rtype: bool """ - return is_complete_structure(self.x, self.residues) + return is_complete_structure(self.coords, self.residues) def has_complete_backbone(self) -> bool: """ @@ -722,7 +722,7 @@ def has_complete_backbone(self) -> bool: complete backbone. :rtype: bool """ - return has_complete_backbone(self.x) + return has_complete_backbone(self.coords) def __eq__(self, __o: object) -> bool: # sourcery skip: merge-duplicate-blocks, merge-else-if-into-elif @@ -755,7 +755,7 @@ def plot_distance_matrix( def plot_dihedrals(self) -> go.Figure: dh = ( - dihedrals(self.x) + dihedrals(self.coords) if "dihedrals" not in self.keys else self.dihedrals ) @@ -781,7 +781,7 @@ def plot_structure( """ residue_ids = self.residue_id if hasattr(self, "residue_id") else None return plot_structure( - self.x, atoms=atoms, lines=lines, residue_ids=residue_ids + self.coords, atoms=atoms, lines=lines, residue_ids=residue_ids ) def apply_structural_noise( @@ -798,13 +798,13 @@ def apply_structural_noise( .. see:: :func:`graphein.protein.tensor.geometry.apply_structural_noise` :param x: Coordinates to apply noise to, defaults to ``None``. If - ``None`` (default), ``self.x`` is used. + ``None`` (default), ``self.coords`` is used. :param cache: If provided, the result will be cached in the ``Protein`` under the provided string as the attribute name. Default is ``None``, (not stored). """ if x is None: - x = self.x + x = self.coords out = apply_structural_noise( x, magnitude=magnitude, @@ -836,6 +836,9 @@ def from_batch( if hasattr(batch, "_inc_dict"): self._inc_dict = batch._inc_dict + if hasattr(batch, "_num_graphs"): + self._num_graphs = batch._num_graphs + # self.fill_value = fill_value return self @@ -844,8 +847,6 @@ def from_protein_list(cls, proteins: List[Protein]): # sourcery skip: class-extract-method proteins = [Protein().from_data(p) for p in proteins] batch = Batch.from_data_list(proteins) - # self.from_batch(batch) - # return self return cls().from_batch(batch) def from_pdb_codes( @@ -960,7 +961,7 @@ def alpha_carbon(self, cache: Optional[str] = None) -> CoordTensor: :rtype: graphein.protein.tensor.types.CoordTensor """ - out = get_c_alpha(self.x) + out = get_c_alpha(self.coords) if cache is not None: setattr(self, cache, out) return out @@ -986,7 +987,7 @@ def backbone(self, cache: Optional[str] = None) -> BackboneTensor: :return: Backbone coordinates ``[Length x 4 x 3]`` :rtype: graphein.protein.tensor.types.BackboneTensor """ - out = get_backbone(self.x) + out = get_backbone(self.coords) if cache is not None: setattr(self, cache, out) return out @@ -1006,7 +1007,7 @@ def backbone_frames( :return: _description_ :rtype: Tuple[BackboneFrameTensor, CoordTensor] """ - out = get_backbone_frames(self.x) + out = get_backbone_frames(self.coords) if cache is not None: setattr(self, cache, out) return out @@ -1064,7 +1065,7 @@ def edges( # Testing def is_complete(self) -> bool: - return is_complete_structure(self.x, self.residues) + return is_complete_structure(self.coords, self.residues) def has_complete_backbone(self) -> bool: """Returns ``True`` if the protein has a complete backbone, else @@ -1076,7 +1077,7 @@ def has_complete_backbone(self) -> bool: :meth:`graphein.protein.tensor.testing.has_complete_backbone` """ - return has_complete_backbone(self.x, fill_value=self.fill_value) + return has_complete_backbone(self.coords, fill_value=self.fill_value) def protein_apply( self, func: Callable[["Protein"], Any], rebatch: bool = False @@ -1094,7 +1095,7 @@ def protein_apply( ) def single_plot(protein: gpt.Protein()): - return plot_structure(protein.x, lines=False) + return plot_structure(protein.coords, lines=False) plots = batch.protein_apply(single_plot) plots[2] @@ -1132,7 +1133,7 @@ def apply_to(self, func: Callable[["Protein"], Any], idx: int) -> Any: from graphein.protein.tensor.plot import plot_structure def single_plot(protein: gpt.Protein()): - return plot_structure(protein.x, lines=False) + return plot_structure(protein.coords, lines=False) plot = batch.apply_to(single_plot, 2) @@ -1277,13 +1278,13 @@ def apply_structural_noise( .. see:: :func:`graphein.protein.tensor.geometry.apply_structural_noise` :param x: Coordinates to apply noise to, defaults to ``None``. If - ``None`` (default), ``self.x`` is used. + ``None`` (default), ``self.coords`` is used. :param cache: If provided, the result will be cached in the ``ProteinBatch`` under the provided string as the attribute name. Default is ``None``, (not stored). """ if x is None: - x = self.x + x = self.coords out = apply_structural_noise( x, magnitude=magnitude, diff --git a/graphein/protein/tensor/dataset.py b/graphein/protein/tensor/dataset.py index 85af4ff7..83381128 100644 --- a/graphein/protein/tensor/dataset.py +++ b/graphein/protein/tensor/dataset.py @@ -22,7 +22,7 @@ download_pdb_multiprocessing, read_fasta, ) -from graphein.utils.utils import import_message +from graphein.utils.dependencies import import_message from ..folding_utils import esmfold from .data import Protein, ProteinBatch, to_protein_mp diff --git a/graphein/protein/tensor/edges.py b/graphein/protein/tensor/edges.py index f1cea646..91d62d3c 100644 --- a/graphein/protein/tensor/edges.py +++ b/graphein/protein/tensor/edges.py @@ -3,7 +3,7 @@ from loguru import logger as log -from graphein.utils.utils import import_message +from graphein.utils.dependencies import import_message from .types import CoordTensor, EdgeTensor, OptTensor diff --git a/graphein/protein/tensor/geometry.py b/graphein/protein/tensor/geometry.py index 485b798d..d3984903 100644 --- a/graphein/protein/tensor/geometry.py +++ b/graphein/protein/tensor/geometry.py @@ -10,7 +10,7 @@ from loguru import logger as log -from graphein.utils.utils import import_message +from graphein.utils.dependencies import import_message from ..resi_atoms import ( CHI_ANGLES_ATOMS, diff --git a/graphein/protein/tensor/io.py b/graphein/protein/tensor/io.py index 4b203e66..aaa34305 100644 --- a/graphein/protein/tensor/io.py +++ b/graphein/protein/tensor/io.py @@ -12,7 +12,7 @@ from biopandas.pdb import PandasPdb from loguru import logger as log -from graphein.utils.utils import import_message +from graphein.utils.dependencies import import_message from ..graphs import ( deprotonate_structure, @@ -188,7 +188,7 @@ def protein_to_pyg( df["residue_id"] = df.residue_id + ":" + df.insertion return Data( - x=protein_df_to_tensor(df, atoms_to_keep=atom_types), + coords=protein_df_to_tensor(df, atoms_to_keep=atom_types), residues=get_sequence( df, chains=chain_selection, @@ -315,7 +315,7 @@ def to_dataframe( import graphein.protein.tensor as gpt protein = gpt.Protein().from_pdb_code("3eiy") - to_dataframe(protein.x) + to_dataframe(protein.coords) .. seealso:: diff --git a/graphein/protein/tensor/representation.py b/graphein/protein/tensor/representation.py index 58545f96..b4cd4ece 100644 --- a/graphein/protein/tensor/representation.py +++ b/graphein/protein/tensor/representation.py @@ -9,7 +9,7 @@ from loguru import logger as log -from graphein.utils.utils import import_message +from graphein.utils.dependencies import import_message from .reconstruction import get_ideal_backbone_coords from .types import AtomTensor, BackboneFrameTensor, BackboneTensor, CoordTensor diff --git a/graphein/protein/tensor/sequence.py b/graphein/protein/tensor/sequence.py index 8ffae155..b58404bc 100644 --- a/graphein/protein/tensor/sequence.py +++ b/graphein/protein/tensor/sequence.py @@ -10,7 +10,7 @@ import pandas as pd from loguru import logger as log -from graphein.utils.utils import import_message +from graphein.utils.dependencies import import_message from ..resi_atoms import ( ATOM_NUMBERING_MODIFIED, diff --git a/graphein/protein/tensor/testing.py b/graphein/protein/tensor/testing.py index ef881fd2..2a04212f 100644 --- a/graphein/protein/tensor/testing.py +++ b/graphein/protein/tensor/testing.py @@ -4,7 +4,7 @@ from loguru import logger as log -from graphein.utils.utils import import_message +from graphein.utils.dependencies import import_message from ..resi_atoms import ( ATOM_NUMBERING_MODIFIED, diff --git a/graphein/protein/tensor/types.py b/graphein/protein/tensor/types.py index a37a10a8..5bfb5521 100644 --- a/graphein/protein/tensor/types.py +++ b/graphein/protein/tensor/types.py @@ -9,13 +9,13 @@ # Code Repository: https://github.com/a-r-j/graphein from typing import NewType, Optional, Union -import torch -from torchtyping import TensorType +from jaxtyping import Float +from torch import Tensor # Positions -AtomTensor = NewType("AtomTensor", TensorType[-1, 37, 3]) +AtomTensor = NewType("AtomTensor", Float[Tensor, "-1 37 3"]) """ -``TensorType[-1, 37, 3]`` +``torch.float[-1, 37, 3]`` Tensor of atom coordinates. The first dimension is the length of the protein, the second the number of canonical atom types. The last dimension contains the @@ -24,9 +24,9 @@ .. seealso:: :class:`ResidueTensor` :class:`CoordTensor` """ -BackboneTensor = NewType("BackboneTensor", TensorType[-1, 4, 3]) +BackboneTensor = NewType("BackboneTensor", Float[Tensor, "-1 4 3"]) """ -``TensorType[-1, 4, 3]`` +``torch.float[-1, 4, 3]`` Tensor of backbone atomic coordinates. The first dimension is the length of the protein (or batch), the second dimension corresponds to ``[N, Ca, C, O]`` atoms @@ -36,9 +36,9 @@ """ -ResidueTensor = NewType("ResidueTensor", TensorType[37, 3]) +ResidueTensor = NewType("ResidueTensor", Float[Tensor, "37 3"]) """ -``TensorType[37, 3]`` +``torch.float[37, 3]`` Tensor of atom coordinates for a residue. Each index in dimension one corresponds to an atom (See: :ref:`graphein.protein.resi_atoms.ATOM_NUMBERING`). @@ -49,9 +49,9 @@ """ -CoordTensor = NewType("CoordTensor", TensorType[-1, 3]) +CoordTensor = NewType("CoordTensor", Float[Tensor, "-1 3"]) """ -``TensorType[-1, 3]`` +``torch.float[-1, 3]`` Tensor of coordinates. The first dimension is the length of the protein (or batch of proteins), the last dimension contains the x,y,z positions.""" @@ -68,9 +68,9 @@ """ # Represenations -BackboneFrameTensor = NewType("BackboneFrameTensor", TensorType[-1, 3, 3]) +BackboneFrameTensor = NewType("BackboneFrameTensor", Float[Tensor, "-1 3 3"]) """ -``TensorType[-1, 3, 3]`` +``torch.float[-1, 3, 3]`` Tensor of backbone frames as rotation matrices. The first dimension is the length of the protein, the second and third dimensions specify a rotation matrix @@ -80,20 +80,20 @@ :ref:`graphein.protein.tensor.reconstruction.get_ideal_backbone_coords """ -ResidueFrameTensor = NewType("ResidueFrameTensor", TensorType[3, 3]) +ResidueFrameTensor = NewType("ResidueFrameTensor", Float[Tensor, "3 3"]) """ -``TensorType[3, 3]`` +``torch.float[3, 3]`` .. seealso:: :class:`BackboneFrameTensor` """ # Rotations -EulerAngleTensor = NewType("EulerAngleTensor", TensorType[-1, 3]) +EulerAngleTensor = NewType("EulerAngleTensor", Float[Tensor, "-1 3"]) -QuaternionTensor = NewType("QuaternionTensor", TensorType[-1, 4]) +QuaternionTensor = NewType("QuaternionTensor", Float[Tensor, "-1 4"]) """ -``TensorType[-1, 4]`` +``torch.float[-1, 4]`` Tensor of quaternions. The first dimension is the length of the protein (or batch), the second dimension is the quaternion. @@ -102,21 +102,21 @@ """ -TransformTensor = NewType("TransformTensor", TensorType[-1, 4, 4]) +TransformTensor = NewType("TransformTensor", Float[Tensor, "-1 4 4"]) -RotationMatrix2D = NewType("RotationMatrix2D", TensorType[2, 2]) +RotationMatrix2D = NewType("RotationMatrix2D", Float[Tensor, "2 2"]) """ -``TensorType[2, 2]`` +``torch.float[2, 2]`` Specifies a 2D rotation matrix. .. seealso:: :class:`RotationMatrix3D` :class:`RotationMatrix` :class:`RotationTensor` """ -RotationMatrix3D = NewType("RotationMatrix3D", TensorType[3, 3]) +RotationMatrix3D = NewType("RotationMatrix3D", Float[Tensor, "3 3"]) """ -``TensorType[3, 3]`` +``torch.float[3, 3]`` Specifies a 3D rotation matrix. @@ -135,7 +135,7 @@ """ -RotationMatrixTensor = NewType("RotationMatrixTensor", TensorType[-1, 3, 3]) +RotationMatrixTensor = NewType("RotationMatrixTensor", Float[Tensor, "-1 3 3"]) RotationTensor = NewType( "RotationTensor", Union[QuaternionTensor, RotationMatrixTensor] @@ -144,10 +144,10 @@ # Angles DihedralTensor = NewType( - "DihedralTensor", Union[TensorType[-1, 3], TensorType[-1, 6]] + "DihedralTensor", Union[Float[Tensor, "-1 3"], Float[Tensor, "-1 6"]] ) """ -``Union[TensorType[-1, 3], TensorType[-1, 6]]`` +``Union[torch.float[-1, 3], torch.float[-1, 6]]`` Tensor of backbone dihedral angles (phi, psi, omega). Either in degrees/radians or embedded on the unit sphere ``[cos(phi), sin(phi), cos(psi), sin(psi), ...]`` @@ -161,10 +161,10 @@ """ TorsionTensor = NewType( - "TorsionTensor", Union[TensorType[-1, 4], TensorType[-1, 8]] + "TorsionTensor", Union[Float[Tensor, "-1 4"], Float[Tensor, "-1 8"]] ) """ -``Union[TensorType[-1, 4], TensorType[-1, 8]]`` +``Union[torch.float[-1, 4], torch.float[-1, 8]]`` Tensor of sidechain torsion angles ``[chi1, chi2, chi3, chi4]``. Either in degrees/radians or embedded on the unit sphere: @@ -177,9 +177,9 @@ """ -BackboneFrameTensor = NewType("BackboneFrameTensor", TensorType[-1, 3, 3]) +BackboneFrameTensor = NewType("BackboneFrameTensor", Float[Tensor, "-1 3 3"]) """ -``TensorType[-1, 3, 3]`` +``torch.float[-1, 3, 3]`` Tensor of backbone frames as rotation matrices. The first dimension is the length of the protein, the second and third dimensions specify a rotation matrix @@ -191,16 +191,19 @@ :meth:`graphein.protein.tensor.representation.get_backbone_frames` """ -ResidueFrameTensor = NewType("ResidueFrameTensor", TensorType[3, 3]) +ResidueFrameTensor = NewType("ResidueFrameTensor", Float[Tensor, "3 3"]) """ -``TensorType[-1, 3, 3]`` +``torch.float[-1, 3, 3]`` .. seealso:: :class:`BackboneFrameTensor` """ -EdgeTensor = NewType("EdgeTensor", TensorType[2, -1]) +EdgeTensor = NewType("EdgeTensor", Float[Tensor, "2 -1"]) -ScalarTensor = NewType("ScalarTensor", TensorType[-1]) +OrientationTensor = NewType("OrientationTensor", Float[Tensor, "-1 2 3"]) -OptTensor = NewType("OptTensor", Optional[torch.Tensor]) + +ScalarTensor = NewType("ScalarTensor", Float[Tensor, "-1"]) + +OptTensor = NewType("OptTensor", Optional[Tensor]) diff --git a/graphein/protein/utils.py b/graphein/protein/utils.py index 748b4dd7..45d61e9e 100644 --- a/graphein/protein/utils.py +++ b/graphein/protein/utils.py @@ -91,6 +91,7 @@ def read_fasta(file_path: str) -> Dict[str, str]: def download_pdb_multiprocessing( pdb_codes: List[str], out_dir: Union[str, Path], # type: ignore + format: str = "pdb", overwrite: bool = False, strict: bool = False, max_workers: int = 16, @@ -102,6 +103,8 @@ def download_pdb_multiprocessing( :type pdb_codes: List[str] :param out_dir: Path to directory to download PDB structures to. :type out_dir: Union[str, Path] + :param format: Filetype to download. ``pdb`` or ``mmtf``. + :type format: str :param overwrite: Whether to overwrite existing files, defaults to ``False``. :type overwrite: bool @@ -117,7 +120,11 @@ def download_pdb_multiprocessing( """ out_dir: Path = Path(out_dir) func = partial( - download_pdb, out_dir=out_dir, overwrite=overwrite, strict=strict + download_pdb, + out_dir=out_dir, + format=format, + overwrite=overwrite, + strict=strict, ) return process_map( func, pdb_codes, max_workers=max_workers, chunksize=chunksize @@ -127,6 +134,7 @@ def download_pdb_multiprocessing( def download_pdb( pdb_code: str, out_dir: Optional[Union[str, Path]] = None, + format: str = "pdb", check_obsolete: bool = False, overwrite: bool = False, strict: bool = True, @@ -142,6 +150,8 @@ def download_pdb( :param out_dir: Path to directory to download PDB structure to. If ``None``, will download to a temporary directory. :type out_dir: Optional[Union[str, Path]] + :param format: Filetype to download. ``pdb`` or ``mmtf``. + :type format: str :param check_obsolete: Whether to check for obsolete PDB codes, defaults to ``False``. If an obsolete PDB code is found, the updated PDB is downloaded. @@ -155,6 +165,14 @@ def download_pdb( :rtype: Path """ pdb_code = pdb_code.lower() + if format == "pdb": + BASE_URL = "https://files.rcsb.org/download/" + extension = ".pdb" + elif format == "mmtf": + BASE_URL = "https://mmtf.rcsb.org/v1.0/full/" + extension = ".mmtf.gz" + else: + raise ValueError(f"Invalid format: {format}. Must be 'pdb' or 'mmtf'.") # Make output directory if it doesn't exist or set it to tempdir if None if out_dir is not None: @@ -169,9 +187,11 @@ def download_pdb( try: new_pdb = obs_map[pdb_code.lower()].lower() log.info( - "{pdb_code} is deprecated. Downloading {new_pdb} instead." + f"{pdb_code} is deprecated. Downloading {new_pdb} instead." + ) + return download_pdb( + new_pdb, out_dir, format=format, overwrite=overwrite ) - return download_pdb(new_pdb, out_dir, overwrite=overwrite) except KeyError: log.warning( f"PDB {pdb_code} not found. Possibly too large; large \ @@ -180,15 +200,17 @@ def download_pdb( return # Check if PDB already exists - if os.path.exists(out_dir / f"{pdb_code}.pdb") and not overwrite: - log.info(f"{pdb_code} already exists: {out_dir / f'{pdb_code}.pdb'}") - return out_dir / f"{pdb_code}.pdb" + if os.path.exists(out_dir / f"{pdb_code}{extension}") and not overwrite: + log.info( + f"{pdb_code} already exists: {out_dir / f'{pdb_code}{extension}'}" + ) + return out_dir / f"{pdb_code}{extension}" # Download try: wget.download( - f"https://files.rcsb.org/download/{pdb_code}.pdb", - out=str(out_dir / f"{pdb_code}.pdb"), + f"{BASE_URL}{pdb_code}{extension}", + out=str(out_dir / f"{pdb_code}{extension}"), ) except HTTPError: log.warning(f"PDB {pdb_code} not found.") @@ -196,10 +218,10 @@ def download_pdb( # Check file exists if strict: assert os.path.exists( - out_dir / f"{pdb_code}.pdb" - ), "{pdb_code} download failed. Not found in {out_dir}" - log.info("{pdb_code} downloaded to {out_dir}") - return out_dir / f"{pdb_code}.pdb" + out_dir / f"{pdb_code}{extension}" + ), f"{pdb_code} download failed. Not found in {out_dir}" + log.info(f"{pdb_code} downloaded to {out_dir}") + return out_dir / f"{pdb_code}{extension}" def get_protein_name_from_filename(pdb_path: str) -> str: @@ -452,20 +474,6 @@ def save_rgroup_df_to_pdb( log.info(f"Successfully saved rgroup data to {path}") -def is_tool(name: str) -> bool: - """Checks whether ``name`` is on ``PATH`` and is marked as an executable. - - Source: - https://stackoverflow.com/questions/11210104/check-if-a-program-exists-from-a-python-script - - :param name: Name of program to check for execution ability. - :type name: str - :return: Whether ``name`` is on PATH and is marked as an executable. - :rtype: bool - """ - return which(name) is not None - - def esmfold( sequence: str, out_path: Optional[str] = None, @@ -504,3 +512,45 @@ def esmfold( if out_path is not None: with open(out_path, "w") as f: f.write(cif) + + +def extract_chains_to_file( + pdb_file: str, chains: List[str], out_dir: str, models: List[int] = [1] +) -> List[str]: + """Extracts chains from a PDB file to separate files. + + .. code-block::python + + extract_chains_to_file("4hhb.pdb", ["A", "B"], ".", [1]) + + This will create new files ``./4hhb_A.pdb`` and ``./4hhb_B.pdb``. + + + :param pdb_file: PDB file + :type pdb_file: str + :param chains: List of chains to extract + :type chains: List[str] + :param out_file: Directory of output files + :type out_file: str + :param models: List of indices of models from which to extract chains, + defaults to ``[1]``. + :type models: List[int], optional + :return: List of output file paths + :rtype: List[str] + """ + fname = os.path.basename(pdb_file) + fname = fname.split(".")[0] + + ppdb = PandasPdb().read_pdb(pdb_file).get_models(models) + + out_files = [] + for chain in chains: + out_path = os.path.join(out_dir, f"{fname}_{chain}.pdb") + out_files.append(out_path) + df = ppdb.df["ATOM"].loc[ppdb.df["ATOM"]["chain_id"] == chain] + out_df = PandasPdb() + out_df.df["ATOM"] = df + out_df.to_pdb( + path=out_path, records=None, gz=False, append_newline=True + ) + return out_files diff --git a/graphein/protein/visualisation.py b/graphein/protein/visualisation.py index 7918751a..b77b32eb 100644 --- a/graphein/protein/visualisation.py +++ b/graphein/protein/visualisation.py @@ -22,7 +22,7 @@ from mpl_toolkits.mplot3d import Axes3D from graphein.protein.subgraphs import extract_k_hop_subgraph -from graphein.utils.utils import import_message +from graphein.utils.dependencies import import_message try: from pytorch3d.ops import sample_points_from_meshes @@ -41,6 +41,7 @@ submodule="graphein.protein.visualisation", package="mpl_chord_diagram", pip_install=True, + extras=True, ) diff --git a/graphein/utils/dependencies.py b/graphein/utils/dependencies.py new file mode 100644 index 00000000..44fe37a6 --- /dev/null +++ b/graphein/utils/dependencies.py @@ -0,0 +1,86 @@ +import os +import sys +from shutil import which +from typing import Optional + + +class MissingDependencyError(Exception): + """Raised when a required dependency is missing.""" + + def __init__(self, message): + super().__init__(message) + self.message = message + + +def import_message( + submodule: str, + package: str, + conda_channel: Optional[str] = None, + pip_install: bool = False, + extras: bool = False, +) -> str: + """ + Return warning if package is not found. + Generic message for indicating to the user when a function relies on an + optional module / package that is not currently installed. Includes + installation instructions. Typically used in conjunction without optional featurisation libraries + + :param submodule: graphein submodule that needs an external dependency. + :type submodule: str + :param package: External package this submodule relies on. + :type package: str + :param conda_channel: Conda channel package can be installed from, if at all. Defaults to ``None``. + :type conda_channel: str, optional + :param pip_install: Whether package can be installed via pip. Defaults to ``False``. + :type pip_install: bool + :param extras: Whether package would be installed with + ``pip install graphein[extras]``. Defaults to ``False``. + :type extras: bool + """ + is_conda = os.path.exists(os.path.join(sys.prefix, "conda-meta")) + installable = True + if is_conda: + if conda_channel is None: + installable = False + installation = f"{package} cannot be installed via conda" + else: + installation = f"conda install -c {conda_channel} {package}" + elif pip_install: + installation = f"pip install {package}" + else: + installable = False + installation = f"{package} cannot be installed via pip" + + message = f"To use the Graphein submodule {submodule}, you need to install: {package} " + if installable: + message += f"\nTo do so, use the following command: {installation}" + else: + message += f"\n{installation}" + + if extras: + message += ( + "\nAlternatively, you can install graphein with the extras: " + ) + message += "\n\npip install graphein[extras]" + return message + + +def is_tool(name: str, error: bool = False) -> bool: + """Checks whether ``name`` is on ``PATH`` and is marked as an executable. + + Source: + https://stackoverflow.com/questions/11210104/check-if-a-program-exists-from-a-python-script + + :param name: Name of program to check for execution ability. + :type name: str + :param error: Whether to raise an error. + :type error: bool. Defaults to ``False``. + :return: Whether ``name`` is on PATH and is marked as an executable. + :rtype: bool + :raises MissingDependencyError: If ``error`` is ``True`` and ``name`` is + not on ``PATH`` or is not marked as an executable. + """ + found = which(name) is not None + if not found and error: + raise MissingDependencyError(name) + return found diff --git a/graphein/utils/utils.py b/graphein/utils/utils.py index fd598d2f..06988952 100644 --- a/graphein/utils/utils.py +++ b/graphein/utils/utils.py @@ -333,49 +333,6 @@ def protein_letters_3to1_all_caps(amino_acid: str) -> str: return protein_letters_3to1[amino_acid] -def import_message( - submodule: str, - package: str, - conda_channel: Optional[str] = None, - pip_install: bool = False, -) -> str: - """ - Return warning if package is not found. - Generic message for indicating to the user when a function relies on an - optional module / package that is not currently installed. Includes - installation instructions. Typically used in conjunction without optional featurisation libraries - - :param submodule: graphein submodule that needs an external dependency. - :type submodule: str - :param package: External package this submodule relies on. - :type package: str - :param conda_channel: Conda channel package can be installed from, if at all. Defaults to ``None``. - :type conda_channel: str, optional - :param pip_install: Whether package can be installed via pip. Defaults to ``False``. - :type pip_install: bool - """ - is_conda = os.path.exists(os.path.join(sys.prefix, "conda-meta")) - installable = True - if is_conda: - if conda_channel is None: - installable = False - installation = f"{package} cannot be installed via conda" - else: - installation = f"conda install -c {conda_channel} {package}" - elif pip_install: - installation = f"pip install {package}" - else: - installable = False - installation = f"{package} cannot be installed via pip" - - message = f"To use the Graphein submodule {submodule}, you need to install: {package} " - if installable: - message += f"\nTo do so, use the following command: {installation}" - else: - message += f"\n{installation}" - return message - - def ping(host: str) -> bool: """ Returns ``True`` if host (str) responds to a ping request. diff --git a/notebooks/creating_datasets_from_the_pdb.ipynb b/notebooks/creating_datasets_from_the_pdb.ipynb new file mode 100644 index 00000000..ba8d26c1 --- /dev/null +++ b/notebooks/creating_datasets_from_the_pdb.ipynb @@ -0,0 +1,5622 @@ +{ + "cells": [ + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Creating Datasets from the PDB\n", + "\n", + "Graphein provides a utility for curating and splitting datasets from the [RCSB PDB](https://www.rcsb.org/).\n", + "\n", + "\n", + "Initialising a PDBManager will download PDB Metadata which we can use to make complex selections of protein structures.\n", + "\n", + "[![Open In Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/github/a-r-j/graphein/blob/master/notebooks/creating_datasets_from_the_pdb.ipynb) [![GitHub](https://img.shields.io/badge/-View%20on%20GitHub-181717?logo=github&logoColor=ffffff)](https://github.com/a-r-j/graphein/blob/master/notebooks/creating_datasets_from_the_pdb.ipynb)" + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
[03/30/23 20:26:33] WARNING  To use the Graphein submodule                                         embeddings.py:44\n",
+       "                             graphein.protein.features.sequence.embeddings, you need to install:                   \n",
+       "                             biovec                                                                                \n",
+       "                             biovec cannot be installed via conda                                                  \n",
+       "                             Alternatively, you can install graphein with the extras:                              \n",
+       "                                                                                                                   \n",
+       "                             pip install graphein[extras]                                                          \n",
+       "
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[03/30/23 20:26:40] INFO     Found 3749 PDB files unavailable for download.                         pdb_data.py:527\n",
+       "
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False, '7wtq': False, '7wtr': False, '7wvh': False, '7wz8': False, '7x2g': False, '7x37': False, '7x38': False, '7x3f': False, '7x4k': False, '7x5a': False, '7x5t': False, '7x7q': False, '7xi9': False, '7xib': False, '7xm1': False, '7xn7': False, '7xse': False, '7xsx': False, '7xsz': False, '7xt7': False, '7xtd': False, '7xti': False, '7y4l': False, '7y5e': False, '7y6s': False, '7y7a': False, '7ycx': False, '7yfz': False, '7yla': False, '7yvq': False, '7ywt': False, '7yyp': False, '7yzh': False, '7yzs': False, '7z0n': False, '7z0p': False, '7z13': False, '7z1d': False, '7z1e': False, '7z1l': False, '7z1m': False, '7z1o': False, '7z1r': False, '7z34': False, '7z37': False, '7z3a': False, '7z3k': False, '7z3l': False, '7z3y': False, '7z43': False, '7z49': False, '7z4b': False, '7z4o': False, '7z55': False, '7z56': False, '7z5d': False, '7z5e': False, '7z5f': False, '7z5o': False, '7z5s': False, '7z5t': False, '7z62': False, '7z63': False, '7z66': False, '7z6t': False, '7z89': False, '7z8a': False, '7z8f': False, '7z9a': False, '7z9b': False, '7z9h': False, '7z9i': False, '7z9j': False, '7z9n': False, '7z9o': False, '7z9s': False, '7z9u': False, '7z9w': False, '7z9y': False, '7za6': False, '7za7': False, '7za8': False, '7za9': False, '7zaa': False, '7zab': False, '7zac': False, '7zad': False, '7zae': False, '7zaf': False, '7zaj': False, '7zal': False, '7zam': False, '7zar': False, '7zat': False, '7zaz': False, '7zb2': False, '7zc0': False, '7ze0': False, '7ze7': False, '7ze9': False, '7zen': False, '7zfn': False, '7zfo': False, '7zfs': False, '7zft': False, '7zfu': False, '7zfw': False, '7zfy': False, '7zfz': False, '7zg1': False, '7zg2': False, '7zg8': False, '7zgx': False, '7zgy': False, '7zhj': False, '7zil': False, '7zim': False, '7zin': False, '7zio': False, '7zip': False, '7ziq': False, '7zjw': False, '7zjx': False, '7zn2': False, '7zn4': False, '7zpq': False, '7zq9': False, '7zqb': False, '7zqc': False, '7zqd': False, '7zqn': False, '7zqo': False, '7zra': False, '7zrs': False, '7zs5': False, '7zs6': False, '7zts': False, '7zuf': False, '7zuh': False, '7zui': False, '7zuj': False, '7zuk': False, '7zul': False, '7zus': False, '7zuw': False, '7zux': False, '7zw0': False, '7zwd': False, '7zx0': False, '7zx1': False, '7zx7': False, '7zx8': False, '8a1d': False, '8a1s': False, '8a22': False, '8a2l': False, '8a2m': False, '8a3d': False, '8a3k': False, '8a47': False, '8a5n': False, '8a60': False, '8a9a': False, '8aa5': False, '8aaf': False, '8agb': False, '8agh': False, '8agk': False, '8ago': False, '8agt': False, '8agu': False, '8agv': False, '8agw': False, '8agx': False, '8agz': False, '8ah0': False, '8ah1': False, '8aij': False, '8aiy': False, '8aj4': False, '8aj5': False, '8akn': False, '8alp': False, '8am9': False, '8amt': False, '8anx': False, '8aoz': False, '8ap0': False, '8ap6': False, '8apa': False, '8apb': False, '8apc': False, '8apd': False, '8ape': False, '8apf': False, '8apg': False, '8aph': False, '8apj': False, '8apk': False, '8apn': False, '8ash': False, '8ask': False, '8atj': False, '8atm': False, '8ato': False, '8atu': False, '8atx': False, '8au1': False, '8auk': False, '8auw': False, '8axk': False, '8axl': False, '8axn': False, '8aye': False, '8b0b': False, '8b0c': False, '8b0d': False, '8b0e': False, '8b0f': False, '8b0g': False, '8b0h': False, '8b0x': False, '8b2a': False, '8b2b': False, '8b2c': False, '8b4n': False, '8b5g': False, '8b5h': False, '8b5i': False, '8b5j': False, '8b5l': False, '8b6c': False, '8b7l': False, '8b7o': False, '8b7y': False, '8bac': False, '8bfl': False, '8bfp': False, '8bip': False, '8bjq': False, '8bov': False, '8boy': False, '8bp2': False, '8bpx': False, '8bq5': False, '8bqd': False, '8bqx': False, '8br8': False, '8brm': False, '8bsi': False, '8bsj': False, '8btd': False, '8btr': False, '8bxu': False, '8bxv': False, '8bxw': False, '8bxx': False, '8c5c': False, '8cen': False, '8ceo': False, '8ci0': False, '8crx': False, '8cs9': False, '8csl': False, '8csy': False, '8cue': False, '8cvj': False, '8cvk': False, '8cvl': False, '8cvt': False, '8cw4': False, '8cwm': False, '8cxm': False, '8cxp': False, '8d3c': False, '8d3d': False, '8d6x': False, '8d6y': False, '8d9t': False, '8d9u': False, '8d9v': False, '8dbp': False, '8dbq': False, '8dbr': False, '8dbt': False, '8dbu': False, '8dbv': False, '8dbw': False, '8dd3': False, '8de6': False, '8dli': False, '8dlt': False, '8dlu': False, '8dlx': False, '8dlz': False, '8dp8': False, '8dp9': False, '8dpa': False, '8dv6': False, '8dvd': False, '8dwb': False, '8e2d': False, '8e2e': False, '8e2i': False, '8e2k': False, '8e3j': False, '8e3p': False, '8e4i': False, '8e4k': False, '8e4z': False, '8e52': False, '8e53': False, '8e54': False, '8e5u': False, '8e6g': False, '8e73': False, '8eaf': False, '8eag': False, '8eah': False, '8eai': False, '8eaj': False, '8eak': False, '8eal': False, '8eam': False, '8eaq': False, '8ecw': False, '8ed0': False, '8edk': False, '8edx': False, '8eey': False, '8egv': False, '8ehp': False, '8eid': False, '8eiu': False, '8ej4': False, '8ekb': False, '8ekc': False, '8ekf': False, '8ekn': False, '8ele': False, '8emy': False, '8en1': False, '8en4': False, '8en5': False, '8en6': False, '8ep2': False, '8ep9': False, '8epj': False, '8epo': False, '8epr': False, '8eq4': False, '8eq7': False, '8eq9': False, '8eqd': False, '8eqe': False, '8eqx': False, '8er4': False, '8esq': False, '8esr': False, '8eth': False, '8etl': False, '8eto': False, '8eu8': False, '8eud': False, '8eug': False, '8eui': False, '8eur': False, '8eut': False, '8eux': False, '8fbd': False, '8fbf': False, '8fbl': False, '8fjk': False, '8fjl': False, '8fnw': False, '8fq4': False, '8fv5': False, '8fwi': False, '8g08': False, '8g09': False, '8g0a': False, '8g0d': False, '8g0e': False, '8g5e': False, '8gms': False, '8gpu': False, '8gwa': False, '8gxq': False, '8gxs': False, '8gxu': False, '8gxw': False, '8gxx': False, '8gxy': False, '8gxz': False, '8h2i': False, '8hdr': False, '8hr7': False, '8ika': False}\n" + ] + }, + { + "data": { + "text/html": [ + "
╭────────────────────────────── <class 'graphein.ml.datasets.pdb_data.PDBManager'> ───────────────────────────────╮\n",
+       "│ A utility for creating selections of experimental PDB structures.                                               │\n",
+       "│                                                                                                                 │\n",
+       "│ ╭─────────────────────────────────────────────────────────────────────────────────────────────────────────────╮ │\n",
+       "│ │ <graphein.ml.datasets.pdb_data.PDBManager object at 0x7f63a02e5190>                                         │ │\n",
+       "│ ╰─────────────────────────────────────────────────────────────────────────────────────────────────────────────╯ │\n",
+       "│                                                                                                                 │\n",
+       "│                                     df =             id   pdb chain  length molecule_type  \\                    │\n",
+       "│                                          0       100d_A  100d     A      10            na                       │\n",
+       "│                                          1       100d_B  100d     B      10            na                       │\n",
+       "│                                          2       101d_A  101d     A      12            na                       │\n",
+       "│                                          3       101d_B  101d     B      12            na                       │\n",
+       "│                                          4       101m_A  101m     A     154       protein                       │\n",
+       "│                                          ...        ...   ...   ...     ...           ...                       │\n",
+       "│                                          780157  9xia_A  9xia     A     388       protein                       │\n",
+       "│                                          780158  9xim_A  9xim     A     393       protein                       │\n",
+       "│                                          780159  9xim_B  9xim     B     393       protein                       │\n",
+       "│                                          780160  9xim_C  9xim     C     393       protein                       │\n",
+       "│                                          780161  9xim_D  9xim     D     393       protein                       │\n",
+       "│                                                                                                                 │\n",
+       "│                                                                                               name  \\           │\n",
+       "│                                          0       DNA/RNA (5'-R(*CP*)-D(*CP*GP*GP*CP*GP*CP*CP*GP...              │\n",
+       "│                                          1       DNA/RNA (5'-R(*CP*)-D(*CP*GP*GP*CP*GP*CP*CP*GP...              │\n",
+       "│                                          2       DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*(CBR)P*GP*C...              │\n",
+       "│                                          3       DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*(CBR)P*GP*C...              │\n",
+       "│                                          4                                               MYOGLOBIN              │\n",
+       "│                                          ...                                                   ...              │\n",
+       "│                                          780157                                   XYLOSE ISOMERASE              │\n",
+       "│                                          780158                                 D-XYLOSE ISOMERASE              │\n",
+       "│                                          780159                                 D-XYLOSE ISOMERASE              │\n",
+       "│                                          780160                                 D-XYLOSE ISOMERASE              │\n",
+       "│                                          780161                                 D-XYLOSE ISOMERASE              │\n",
+       "│                                                                                                                 │\n",
+       "│                                                                                           sequence split        │\n",
+       "│                                          n_chains  \\                                                            │\n",
+       "│                                          0                                              CCGGCGCCGG   N/A        │\n",
+       "│                                          2                                                                      │\n",
+       "│                                          1                                              CCGGCGCCGG   N/A        │\n",
+       "│                                          2                                                                      │\n",
+       "│                                          2                                            CGCGAATTCGCG   N/A        │\n",
+       "│                                          2                                                                      │\n",
+       "│                                          3                                            CGCGAATTCGCG   N/A        │\n",
+       "│                                          2                                                                      │\n",
+       "│                                          4       MVLSEGEWQLVLHVWAKVEADVAGHGQDILIRLFKSHPETLEKFDR...   N/A        │\n",
+       "│                                          1                                                                      │\n",
+       "│                                          ...                                                   ...   ...        │\n",
+       "│                                          ...                                                                    │\n",
+       "│                                          780157  MNYQPTPEDRFTFGLWTVGWQGRDPFGDATRRALDPVESVQRLAEL...   N/A        │\n",
+       "│                                          1                                                                      │\n",
+       "│                                          780158  SVQATREDKFSFGLWTVGWQARDAFGDATRTALDPVEAVHKLAEIG...   N/A        │\n",
+       "│                                          4                                                                      │\n",
+       "│                                          780159  SVQATREDKFSFGLWTVGWQARDAFGDATRTALDPVEAVHKLAEIG...   N/A        │\n",
+       "│                                          4                                                                      │\n",
+       "│                                          780160  SVQATREDKFSFGLWTVGWQARDAFGDATRTALDPVEAVHKLAEIG...   N/A        │\n",
+       "│                                          4                                                                      │\n",
+       "│                                          780161  SVQATREDKFSFGLWTVGWQARDAFGDATRTALDPVEAVHKLAEIG...   N/A        │\n",
+       "│                                          4                                                                      │\n",
+       "│                                                                                                                 │\n",
+       "│                                                          ligands                      source  resolution  \\     │\n",
+       "│                                          0                 [SPM]                                    1.90        │\n",
+       "│                                          1                 [SPM]                                    1.90        │\n",
+       "│                                          2         [CBR, MG, NT]                                    2.25        │\n",
+       "│                                          3         [CBR, MG, NT]                                    2.25        │\n",
+       "│                                          4       [HEM, NBN, SO4]            Physeter catodon        2.07        │\n",
+       "│                                          ...                 ...                         ...         ...        │\n",
+       "│                                          780157        [DFR, MN]    Streptomyces rubiginosus        1.90        │\n",
+       "│                                          780158        [MN, XLS]  Actinoplanes missouriensis        2.40        │\n",
+       "│                                          780159        [MN, XLS]  Actinoplanes missouriensis        2.40        │\n",
+       "│                                          780160        [MN, XLS]  Actinoplanes missouriensis        2.40        │\n",
+       "│                                          780161        [MN, XLS]  Actinoplanes missouriensis        2.40        │\n",
+       "│                                                                                                                 │\n",
+       "│                                                 deposition_date experiment_type  pdb_file_available             │\n",
+       "│                                          0           1994-12-05     diffraction                True             │\n",
+       "│                                          1           1994-12-05     diffraction                True             │\n",
+       "│                                          2           1994-12-14     diffraction                True             │\n",
+       "│                                          3           1994-12-14     diffraction                True             │\n",
+       "│                                          4           1997-12-13     diffraction                True             │\n",
+       "│                                          ...                ...             ...                 ...             │\n",
+       "│                                          780157      1990-10-11     diffraction                True             │\n",
+       "│                                          780158      1992-04-03     diffraction                True             │\n",
+       "│                                          780159      1992-04-03     diffraction                True             │\n",
+       "│                                          780160      1992-04-03     diffraction                True             │\n",
+       "│                                          780161      1992-04-03     diffraction                True             │\n",
+       "│                                                                                                                 │\n",
+       "│                                          [780162 rows x 15 columns]                                             │\n",
+       "│                    ligand_map_filename = 'cc-to-pdb.tdd'                                                        │\n",
+       "│                         ligand_map_url = 'http://ligand-expo.rcsb.org/dictionaries/cc-to-pdb.tdd'               │\n",
+       "│                           list_columns = ['ligands']                                                            │\n",
+       "│              pdb_availability_filename = 'pdb_bundle_index.txt'                                                 │\n",
+       "│                   pdb_availability_url = 'https://files.wwpdb.org/pub/pdb/compatible/pdb_bundle/pdb_bundle_ind… │\n",
+       "│           pdb_deposition_date_filename = 'entries.idx'                                                          │\n",
+       "│                pdb_deposition_date_url = 'https://files.wwpdb.org/pub/pdb/derived_data/index/entries.idx'       │\n",
+       "│                                pdb_dir = PosixPath('pdb')                                                       │\n",
+       "│                pdb_entry_type_filename = 'pdb_entry_type.txt'                                                   │\n",
+       "│                     pdb_entry_type_url = 'https://files.wwpdb.org/pub/pdb/derived_data/pdb_entry_type.txt'      │\n",
+       "│            pdb_seqres_archive_filename = 'pdb_seqres.txt.gz'                                                    │\n",
+       "│                    pdb_seqres_filename = 'pdb_seqres.txt'                                                       │\n",
+       "│                      pdb_sequences_url = 'https://ftp.wwpdb.org/pub/pdb/derived_data/pdb_seqres.txt.gz'         │\n",
+       "│                    resolution_filename = 'resolu.idx'                                                           │\n",
+       "│                         resolution_url = 'https://files.wwpdb.org/pub/pdb/derived_data/index/resolu.idx'        │\n",
+       "│                               root_dir = PosixPath('.')                                                         │\n",
+       "│                                 source =             id   pdb chain  length molecule_type  \\                    │\n",
+       "│                                          0       100d_A  100d     A      10            na                       │\n",
+       "│                                          1       100d_B  100d     B      10            na                       │\n",
+       "│                                          2       101d_A  101d     A      12            na                       │\n",
+       "│                                          3       101d_B  101d     B      12            na                       │\n",
+       "│                                          4       101m_A  101m     A     154       protein                       │\n",
+       "│                                          ...        ...   ...   ...     ...           ...                       │\n",
+       "│                                          780157  9xia_A  9xia     A     388       protein                       │\n",
+       "│                                          780158  9xim_A  9xim     A     393       protein                       │\n",
+       "│                                          780159  9xim_B  9xim     B     393       protein                       │\n",
+       "│                                          780160  9xim_C  9xim     C     393       protein                       │\n",
+       "│                                          780161  9xim_D  9xim     D     393       protein                       │\n",
+       "│                                                                                                                 │\n",
+       "│                                                                                               name  \\           │\n",
+       "│                                          0       DNA/RNA (5'-R(*CP*)-D(*CP*GP*GP*CP*GP*CP*CP*GP...              │\n",
+       "│                                          1       DNA/RNA (5'-R(*CP*)-D(*CP*GP*GP*CP*GP*CP*CP*GP...              │\n",
+       "│                                          2       DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*(CBR)P*GP*C...              │\n",
+       "│                                          3       DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*(CBR)P*GP*C...              │\n",
+       "│                                          4                                               MYOGLOBIN              │\n",
+       "│                                          ...                                                   ...              │\n",
+       "│                                          780157                                   XYLOSE ISOMERASE              │\n",
+       "│                                          780158                                 D-XYLOSE ISOMERASE              │\n",
+       "│                                          780159                                 D-XYLOSE ISOMERASE              │\n",
+       "│                                          780160                                 D-XYLOSE ISOMERASE              │\n",
+       "│                                          780161                                 D-XYLOSE ISOMERASE              │\n",
+       "│                                                                                                                 │\n",
+       "│                                                                                           sequence split        │\n",
+       "│                                          n_chains  \\                                                            │\n",
+       "│                                          0                                              CCGGCGCCGG   N/A        │\n",
+       "│                                          2                                                                      │\n",
+       "│                                          1                                              CCGGCGCCGG   N/A        │\n",
+       "│                                          2                                                                      │\n",
+       "│                                          2                                            CGCGAATTCGCG   N/A        │\n",
+       "│                                          2                                                                      │\n",
+       "│                                          3                                            CGCGAATTCGCG   N/A        │\n",
+       "│                                          2                                                                      │\n",
+       "│                                          4       MVLSEGEWQLVLHVWAKVEADVAGHGQDILIRLFKSHPETLEKFDR...   N/A        │\n",
+       "│                                          1                                                                      │\n",
+       "│                                          ...                                                   ...   ...        │\n",
+       "│                                          ...                                                                    │\n",
+       "│                                          780157  MNYQPTPEDRFTFGLWTVGWQGRDPFGDATRRALDPVESVQRLAEL...   N/A        │\n",
+       "│                                          1                                                                      │\n",
+       "│                                          780158  SVQATREDKFSFGLWTVGWQARDAFGDATRTALDPVEAVHKLAEIG...   N/A        │\n",
+       "│                                          4                                                                      │\n",
+       "│                                          780159  SVQATREDKFSFGLWTVGWQARDAFGDATRTALDPVEAVHKLAEIG...   N/A        │\n",
+       "│                                          4                                                                      │\n",
+       "│                                          780160  SVQATREDKFSFGLWTVGWQARDAFGDATRTALDPVEAVHKLAEIG...   N/A        │\n",
+       "│                                          4                                                                      │\n",
+       "│                                          780161  SVQATREDKFSFGLWTVGWQARDAFGDATRTALDPVEAVHKLAEIG...   N/A        │\n",
+       "│                                          4                                                                      │\n",
+       "│                                                                                                                 │\n",
+       "│                                                          ligands                      source  resolution  \\     │\n",
+       "│                                          0                 [SPM]                                    1.90        │\n",
+       "│                                          1                 [SPM]                                    1.90        │\n",
+       "│                                          2         [CBR, MG, NT]                                    2.25        │\n",
+       "│                                          3         [CBR, MG, NT]                                    2.25        │\n",
+       "│                                          4       [HEM, NBN, SO4]            Physeter catodon        2.07        │\n",
+       "│                                          ...                 ...                         ...         ...        │\n",
+       "│                                          780157        [DFR, MN]    Streptomyces rubiginosus        1.90        │\n",
+       "│                                          780158        [MN, XLS]  Actinoplanes missouriensis        2.40        │\n",
+       "│                                          780159        [MN, XLS]  Actinoplanes missouriensis        2.40        │\n",
+       "│                                          780160        [MN, XLS]  Actinoplanes missouriensis        2.40        │\n",
+       "│                                          780161        [MN, XLS]  Actinoplanes missouriensis        2.40        │\n",
+       "│                                                                                                                 │\n",
+       "│                                                 deposition_date experiment_type  pdb_file_available             │\n",
+       "│                                          0           1994-12-05     diffraction                True             │\n",
+       "│                                          1           1994-12-05     diffraction                True             │\n",
+       "│                                          2           1994-12-14     diffraction                True             │\n",
+       "│                                          3           1994-12-14     diffraction                True             │\n",
+       "│                                          4           1997-12-13     diffraction                True             │\n",
+       "│                                          ...                ...             ...                 ...             │\n",
+       "│                                          780157      1990-10-11     diffraction                True             │\n",
+       "│                                          780158      1992-04-03     diffraction                True             │\n",
+       "│                                          780159      1992-04-03     diffraction                True             │\n",
+       "│                                          780160      1992-04-03     diffraction                True             │\n",
+       "│                                          780161      1992-04-03     diffraction                True             │\n",
+       "│                                                                                                                 │\n",
+       "│                                          [780162 rows x 15 columns]                                             │\n",
+       "│                    source_map_filename = 'source.idx'                                                           │\n",
+       "│                         source_map_url = 'https://files.wwpdb.org/pub/pdb/derived_data/index/source.idx'        │\n",
+       "│                        splits_provided = False                                                                  │\n",
+       "│                                cluster = def cluster(min_seq_id: float = 0.3, coverage: float = 0.8, update:    │\n",
+       "│                                          bool = False, fasta_fname: Optional[str] = None, cluster_fname:        │\n",
+       "│                                          Optional[str] = None, overwrite: bool = False) ->                      │\n",
+       "│                                          Union[pandas.core.frame.DataFrame, Dict[str,                           │\n",
+       "│                                          pandas.core.frame.DataFrame]]: Cluster sequences in selection using    │\n",
+       "│                                          MMseqs2.                                                               │\n",
+       "│                         compare_length = def compare_length(length: int, comparison: str = 'equal',             │\n",
+       "│                                          compare_pdb_groups: bool = False, splits: Optional[List[str]] = None,  │\n",
+       "│                                          update: bool = False): Select molecules with a given length.           │\n",
+       "│                      download_metadata = def download_metadata(): Download all PDB metadata.                    │\n",
+       "│                          download_pdbs = def download_pdbs(out_dir='.', format='pdb', splits:                   │\n",
+       "│                                          Optional[List[str]] = None, overwrite: bool = False, max_workers: int  │\n",
+       "│                                          = 8, chunksize: int = 32): Download PDB files in the current           │\n",
+       "│                                          selection.                                                             │\n",
+       "│                        experiment_type = def experiment_type(type: str = 'diffraction', splits:                 │\n",
+       "│                                          Optional[List[str]] = None, update: bool = False) ->                   │\n",
+       "│                                          pandas.core.frame.DataFrame: Select molecules by experiment type.      │\n",
+       "│                                          [`diffraction`, `NMR`, `EM`, `other`]                                  │\n",
+       "│                            export_pdbs = def export_pdbs(pdb_dir: str, splits: Optional[List[str]] = None,      │\n",
+       "│                                          max_num_chains_per_pdb_code: int = 1, force: bool = False): Write the  │\n",
+       "│                                          selection as a collection of PDB files.                                │\n",
+       "│              filter_by_deposition_date = def filter_by_deposition_date(max_deposition_date: numpy.datetime64,   │\n",
+       "│                                          update: bool = False) -> Union[pandas.core.frame.DataFrame, Dict[str,  │\n",
+       "│                                          pandas.core.frame.DataFrame]]: Select molecules deposited on or before │\n",
+       "│                                          a given date.                                                          │\n",
+       "│                             from_fasta = def from_fasta(ids: str, filename: str, splits: Optional[List[str]] =  │\n",
+       "│                                          None) -> pandas.core.frame.DataFrame: Create a selection from a FASTA  │\n",
+       "│                                          file.                                                                  │\n",
+       "│                    get_best_resolution = def get_best_resolution(splits: Optional[List[str]] = None) -> float:  │\n",
+       "│                                          Return the best resolution in the dataset.                             │\n",
+       "│                   get_experiment_types = def get_experiment_types(splits: Optional[List[str]] = None) ->        │\n",
+       "│                                          List[str]: Return list of different experiment types in the dataset.   │\n",
+       "│                      get_longest_chain = def get_longest_chain(splits: Optional[List[str]] = None) -> int:      │\n",
+       "│                                          Return the length of the longest chain in the dataset.                 │\n",
+       "│                     get_molecule_names = def get_molecule_names(splits: Optional[List[str]] = None) ->          │\n",
+       "│                                          List[str]: Return list of molecule names in the dataset.               │\n",
+       "│                     get_molecule_types = def get_molecule_types(splits: Optional[List[str]] = None) ->          │\n",
+       "│                                          List[str]: Return list of different molecule types in the dataset.     │\n",
+       "│                         get_num_chains = def get_num_chains(splits: Optional[List[str]] = None) -> int: Return  │\n",
+       "│                                          the number of chains in the dataset.                                   │\n",
+       "│                    get_num_unique_pdbs = def get_num_unique_pdbs(splits: Optional[List[str]] = None) -> int:    │\n",
+       "│                                          Return the number of unique PDB IDs in the dataset.                    │\n",
+       "│                     get_shortest_chain = def get_shortest_chain(splits: Optional[List[str]] = None) -> int:     │\n",
+       "│                                          Return the length of the shortest chain in the dataset.                │\n",
+       "│                             get_splits = def get_splits(splits: Optional[List[str]] = None, df_splits:          │\n",
+       "│                                          Optional[Dict[str, pandas.core.frame.DataFrame]] = None, source: bool  │\n",
+       "│                                          = False) -> pandas.core.frame.DataFrame: Return DataFrame entries      │\n",
+       "│                                          belonging to the splits given.                                         │\n",
+       "│              get_unavailable_pdb_files = def get_unavailable_pdb_files(splits: Optional[List[str]] = None) ->   │\n",
+       "│                                          List[str]: Returns a list of PDB files unavailable for download.       │\n",
+       "│                        get_unique_pdbs = def get_unique_pdbs(splits: Optional[List[str]] = None) -> List[str]:  │\n",
+       "│                                          Return a list of unique PDB IDs in the dataset.                        │\n",
+       "│                   get_worst_resolution = def get_worst_resolution(splits: Optional[List[str]] = None) -> float: │\n",
+       "│                                          Return the worst resolution in the dataset.                            │\n",
+       "│                             has_ligand = def has_ligand(ligand: str, splits: Optional[List[str]] = None,        │\n",
+       "│                                          update: bool = False) -> pandas.core.frame.DataFrame: Select molecules │\n",
+       "│                                          that contain a given ligand.                                           │\n",
+       "│                            has_ligands = def has_ligands(ligands: List[str], splits: Optional[List[str]] =      │\n",
+       "│                                          None, inverse: bool = False, update: bool = False): Select molecules   │\n",
+       "│                                          that contain all ligands in the provided list.                         │\n",
+       "│                        length_equal_to = def length_equal_to(length: int, splits: Optional[List[str]] = None,   │\n",
+       "│                                          update: bool = False) -> pandas.core.frame.DataFrame: Select molecules │\n",
+       "│                                          equal to a given length.                                               │\n",
+       "│                     length_longer_than = def length_longer_than(length: int, splits: Optional[List[str]] =      │\n",
+       "│                                          None, update: bool = False) -> pandas.core.frame.DataFrame: Select     │\n",
+       "│                                          molecules longer than a given length.                                  │\n",
+       "│                    length_shorter_than = def length_shorter_than(length: int, splits: Optional[List[str]] =     │\n",
+       "│                                          None, update: bool = False) -> pandas.core.frame.DataFrame: Select     │\n",
+       "│                                          molecules shorter than a given length.                                 │\n",
+       "│                        merge_df_splits = def merge_df_splits(first_df_split: pandas.core.frame.DataFrame,       │\n",
+       "│                                          second_df_split: pandas.core.frame.DataFrame, split: str) ->           │\n",
+       "│                                          pandas.core.frame.DataFrame: Reconcile an existing DataFrame split     │\n",
+       "│                                          with a new split.                                                      │\n",
+       "│                 merge_pdb_chain_groups = def merge_pdb_chain_groups(group:                                      │\n",
+       "│                                          pandas.core.groupby.generic.DataFrameGroupBy) ->                       │\n",
+       "│                                          pandas.core.frame.DataFrame: Combine groups of chains associated with  │\n",
+       "│                                          the same PDB code.                                                     │\n",
+       "│                          molecule_type = def molecule_type(type: str = 'protein', splits: Optional[List[str]] = │\n",
+       "│                                          None, update: bool = False) -> pandas.core.frame.DataFrame: Select     │\n",
+       "│                                          molecules by molecule type. [`protein`, `dna`, `rna`]                  │\n",
+       "│                             oligomeric = def oligomeric(oligomer: int = 1, comparison: str = 'equal', splits:   │\n",
+       "│                                          Optional[List[str]] = None, update: bool = False) ->                   │\n",
+       "│                                          pandas.core.frame.DataFrame:                                           │\n",
+       "│                                          Select molecules with a given oligmeric length.                        │\n",
+       "│                                          I.e. ``df.n_chains ==/</>  oligomer``                                  │\n",
+       "│                                  parse = def parse() -> pandas.core.frame.DataFrame: Parse all PDB sequence     │\n",
+       "│                                          records.                                                               │\n",
+       "│ remove_non_standard_alphabet_sequences = def remove_non_standard_alphabet_sequences(splits: Optional[List[str]] │\n",
+       "│                                          = None, update: bool = False): Remove sequences with non-standard      │\n",
+       "│                                          characters.                                                            │\n",
+       "│                remove_unavailable_pdbs = def remove_unavailable_pdbs(splits: Optional[List[str]] = None,        │\n",
+       "│                                          update: bool = False) -> pandas.core.frame.DataFrame:                  │\n",
+       "│                                          Removes PDB files that are not available for download from the         │\n",
+       "│                                          selection.                                                             │\n",
+       "│                                  reset = def reset() -> pandas.core.frame.DataFrame: Reset the dataset to the   │\n",
+       "│                                          original DataFrame source.                                             │\n",
+       "│     resolution_better_than_or_equal_to = def resolution_better_than_or_equal_to(resolution: float, splits:      │\n",
+       "│                                          Optional[List[str]] = None, update: bool = False) ->                   │\n",
+       "│                                          pandas.core.frame.DataFrame: Select molecules with a resolution better │\n",
+       "│                                          than or equal to the given value.                                      │\n",
+       "│      resolution_worse_than_or_equal_to = def resolution_worse_than_or_equal_to(resolution: int, splits:         │\n",
+       "│                                          Optional[List[str]] = None, update: bool = False) ->                   │\n",
+       "│                                          pandas.core.frame.DataFrame: Select molecules with a resolution worse  │\n",
+       "│                                          than or equal to the given value.                                      │\n",
+       "│                                 sample = def sample(n: Optional[int] = None, frac: Optional[float] = None,      │\n",
+       "│                                          splits: Optional[List[str]] = None, replace: bool = False, update:     │\n",
+       "│                                          bool = False) -> pandas.core.frame.DataFrame: Sample a subset of the   │\n",
+       "│                                          dataset.                                                               │\n",
+       "│                select_pdb_by_criterion = def select_pdb_by_criterion(pdb: biopandas.pdb.pandas_pdb.PandasPdb,   │\n",
+       "│                                          field: str, field_values: List[Any]) ->                                │\n",
+       "│                                          biopandas.pdb.pandas_pdb.PandasPdb: Filter a PDB using a field         │\n",
+       "│                                          selection.                                                             │\n",
+       "│               split_by_deposition_date = def split_by_deposition_date(df: pandas.core.frame.DataFrame, update:  │\n",
+       "│                                          bool = False) -> Dict[str, pandas.core.frame.DataFrame]: Split         │\n",
+       "│                                          molecules based on their deposition date.                              │\n",
+       "│                         split_clusters = def split_clusters(df: pandas.core.frame.DataFrame, update: bool =     │\n",
+       "│                                          False) -> Dict[str, pandas.core.frame.DataFrame]: Split clusters       │\n",
+       "│                                          derived by MMseqs2.                                                    │\n",
+       "│              split_df_into_time_frames = def split_df_into_time_frames(df: pandas.core.frame.DataFrame, splits: │\n",
+       "│                                          List[str], split_time_frames: List[numpy.datetime64]) -> Dict[str,     │\n",
+       "│                                          pandas.core.frame.DataFrame]: Split the provided DataFrame             │\n",
+       "│                                          sequentially according to given time frames.                           │\n",
+       "│                split_df_proportionally = def split_df_proportionally(df: pandas.core.frame.DataFrame, splits:   │\n",
+       "│                                          List[str], split_ratios: List[float], assign_leftover_rows_to_split_n: │\n",
+       "│                                          int = 0, random_state: int = 42) -> Dict[str,                          │\n",
+       "│                                          pandas.core.frame.DataFrame]: Split the provided DataFrame iteratively │\n",
+       "│                                          according to given proportions.                                        │\n",
+       "│         to_chain_sequence_mapping_dict = def to_chain_sequence_mapping_dict(splits: Optional[List[str]]) ->     │\n",
+       "│                                          Dict[str, str]: Return a dictionary of sequences indexed by chains.    │\n",
+       "│                                 to_csv = def to_csv(fname: str, splits: Optional[List[str]] = None): Write the  │\n",
+       "│                                          selection to a CSV file.                                               │\n",
+       "│                               to_fasta = def to_fasta(filename: str, splits: Optional[List[str]] = None): Write │\n",
+       "│                                          the dataset to a FASTA file (indexed by chain id).                     │\n",
+       "│                           write_chains = def write_chains(splits: Optional[List[str]] = None, models: List[int] │\n",
+       "│                                          = [1], force: bool = False) -> List[pathlib.Path]:                     │\n",
+       "│                                          Write chains in current selection to disk. e.g., we create a file      │\n",
+       "│                                          of the form ``4hbb_A.pdb`` for chain ``A`` of PDB file ``4hhb.pdb``.   │\n",
+       "│                          write_df_pdbs = def write_df_pdbs(pdb_dir: str, df: pandas.core.frame.DataFrame,       │\n",
+       "│                                          out_dir: str = 'collated_pdb', splits: Optional[List[str]] = None,     │\n",
+       "│                                          max_num_chains_per_pdb_code: int = 1): Write the given selection as a  │\n",
+       "│                                          collection of PDB files.                                               │\n",
+       "│             write_out_pdb_chain_groups = def write_out_pdb_chain_groups(df: pandas.core.frame.DataFrame,        │\n",
+       "│                                          pdb_dir: str, out_dir: str, split: str, merge_fn: Callable,            │\n",
+       "│                                          max_num_chains_per_pdb_code: int = 1):                                 │\n",
+       "│                                          Record groups of PDB codes and associated chains                       │\n",
+       "│                                          as collated PDB files.                                                 │\n",
+       "╰─────────────────────────────────────────────────────────────────────────────────────────────────────────────────╯\n",
+       "
\n" + ], + "text/plain": [ + "\u001b[34m╭─\u001b[0m\u001b[34m─────────────────────────────\u001b[0m\u001b[34m \u001b[0m\u001b[1;34m<\u001b[0m\u001b[1;95mclass\u001b[0m\u001b[39m \u001b[0m\u001b[32m'graphein.ml.datasets.pdb_data.PDBManager'\u001b[0m\u001b[1;34m>\u001b[0m\u001b[34m \u001b[0m\u001b[34m──────────────────────────────\u001b[0m\u001b[34m─╮\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[36mA utility for creating selections of experimental PDB structures.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[32m╭─────────────────────────────────────────────────────────────────────────────────────────────────────────────╮\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[32m│\u001b[0m \u001b[1m<\u001b[0m\u001b[1;95mgraphein.ml.datasets.pdb_data.PDBManager\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f63a02e5190\u001b[0m\u001b[1m>\u001b[0m \u001b[32m│\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[32m╰─────────────────────────────────────────────────────────────────────────────────────────────────────────────╯\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mdf\u001b[0m = id pdb chain length molecule_type \\ \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m0\u001b[0m 100d_A 100d A \u001b[1;36m10\u001b[0m na \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m1\u001b[0m 100d_B 100d B \u001b[1;36m10\u001b[0m na \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m2\u001b[0m 101d_A 101d A \u001b[1;36m12\u001b[0m na \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m3\u001b[0m 101d_B 101d B \u001b[1;36m12\u001b[0m na \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m4\u001b[0m 101m_A 101m A \u001b[1;36m154\u001b[0m protein \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[33m...\u001b[0m \u001b[33m...\u001b[0m \u001b[33m...\u001b[0m \u001b[33m...\u001b[0m \u001b[33m...\u001b[0m \u001b[33m...\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m780157\u001b[0m 9xia_A 9xia A \u001b[1;36m388\u001b[0m protein \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m780158\u001b[0m 9xim_A 9xim A \u001b[1;36m393\u001b[0m protein \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m780159\u001b[0m 9xim_B 9xim B \u001b[1;36m393\u001b[0m protein \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m780160\u001b[0m 9xim_C 9xim C \u001b[1;36m393\u001b[0m protein \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m780161\u001b[0m 9xim_D 9xim D \u001b[1;36m393\u001b[0m protein \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m name \\ \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m0\u001b[0m DNA/RNA \u001b[1m(\u001b[0m\u001b[1;36m5\u001b[0m'-\u001b[1;35mR\u001b[0m\u001b[1m(\u001b[0m*CP*\u001b[1m)\u001b[0m-\u001b[1;35mD\u001b[0m\u001b[1m(\u001b[0m*CP*GP*GP*CP*GP*CP*CP*GP\u001b[33m...\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m1\u001b[0m DNA/RNA \u001b[1m(\u001b[0m\u001b[1;36m5\u001b[0m'-\u001b[1;35mR\u001b[0m\u001b[1m(\u001b[0m*CP*\u001b[1m)\u001b[0m-\u001b[1;35mD\u001b[0m\u001b[1m(\u001b[0m*CP*GP*GP*CP*GP*CP*CP*GP\u001b[33m...\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m2\u001b[0m DNA \u001b[1m(\u001b[0m\u001b[1;36m5\u001b[0m'-\u001b[1;35mD\u001b[0m\u001b[1m(\u001b[0m*CP*GP*CP*GP*AP*AP*TP*TP*\u001b[1m(\u001b[0mCBR\u001b[1m)\u001b[0mP*GP*C\u001b[33m...\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m3\u001b[0m DNA \u001b[1m(\u001b[0m\u001b[1;36m5\u001b[0m'-\u001b[1;35mD\u001b[0m\u001b[1m(\u001b[0m*CP*GP*CP*GP*AP*AP*TP*TP*\u001b[1m(\u001b[0mCBR\u001b[1m)\u001b[0mP*GP*C\u001b[33m...\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m4\u001b[0m MYOGLOBIN \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[33m...\u001b[0m \u001b[33m...\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m780157\u001b[0m XYLOSE ISOMERASE \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m780158\u001b[0m D-XYLOSE ISOMERASE \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m780159\u001b[0m D-XYLOSE ISOMERASE \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m780160\u001b[0m D-XYLOSE ISOMERASE \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m780161\u001b[0m D-XYLOSE ISOMERASE \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m sequence split \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m n_chains \\ \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m0\u001b[0m CCGGCGCCGG N/A \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m2\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m1\u001b[0m CCGGCGCCGG N/A \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m2\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m2\u001b[0m CGCGAATTCGCG N/A \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m2\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m3\u001b[0m CGCGAATTCGCG N/A \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m2\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m4\u001b[0m MVLSEGEWQLVLHVWAKVEADVAGHGQDILIRLFKSHPETLEKFDR\u001b[33m...\u001b[0m N/A \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m1\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[33m...\u001b[0m \u001b[33m...\u001b[0m \u001b[33m...\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[33m...\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m780157\u001b[0m MNYQPTPEDRFTFGLWTVGWQGRDPFGDATRRALDPVESVQRLAEL\u001b[33m...\u001b[0m N/A \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m1\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m780158\u001b[0m SVQATREDKFSFGLWTVGWQARDAFGDATRTALDPVEAVHKLAEIG\u001b[33m...\u001b[0m N/A \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m4\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m780159\u001b[0m SVQATREDKFSFGLWTVGWQARDAFGDATRTALDPVEAVHKLAEIG\u001b[33m...\u001b[0m N/A \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m4\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m780160\u001b[0m SVQATREDKFSFGLWTVGWQARDAFGDATRTALDPVEAVHKLAEIG\u001b[33m...\u001b[0m N/A \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m4\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m780161\u001b[0m SVQATREDKFSFGLWTVGWQARDAFGDATRTALDPVEAVHKLAEIG\u001b[33m...\u001b[0m N/A \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m4\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m ligands source resolution \\ \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m0\u001b[0m \u001b[1m[\u001b[0mSPM\u001b[1m]\u001b[0m \u001b[1;36m1.90\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m1\u001b[0m \u001b[1m[\u001b[0mSPM\u001b[1m]\u001b[0m \u001b[1;36m1.90\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m2\u001b[0m \u001b[1m[\u001b[0mCBR, MG, NT\u001b[1m]\u001b[0m \u001b[1;36m2.25\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m3\u001b[0m \u001b[1m[\u001b[0mCBR, MG, NT\u001b[1m]\u001b[0m \u001b[1;36m2.25\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m4\u001b[0m \u001b[1m[\u001b[0mHEM, NBN, SO4\u001b[1m]\u001b[0m Physeter catodon \u001b[1;36m2.07\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[33m...\u001b[0m \u001b[33m...\u001b[0m \u001b[33m...\u001b[0m \u001b[33m...\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m780157\u001b[0m \u001b[1m[\u001b[0mDFR, MN\u001b[1m]\u001b[0m Streptomyces rubiginosus \u001b[1;36m1.90\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m780158\u001b[0m \u001b[1m[\u001b[0mMN, XLS\u001b[1m]\u001b[0m Actinoplanes missouriensis \u001b[1;36m2.40\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m780159\u001b[0m \u001b[1m[\u001b[0mMN, XLS\u001b[1m]\u001b[0m Actinoplanes missouriensis \u001b[1;36m2.40\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m780160\u001b[0m \u001b[1m[\u001b[0mMN, XLS\u001b[1m]\u001b[0m Actinoplanes missouriensis \u001b[1;36m2.40\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m780161\u001b[0m \u001b[1m[\u001b[0mMN, XLS\u001b[1m]\u001b[0m Actinoplanes missouriensis \u001b[1;36m2.40\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m deposition_date experiment_type pdb_file_available \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m0\u001b[0m \u001b[1;36m1994\u001b[0m-\u001b[1;36m12\u001b[0m-\u001b[1;36m05\u001b[0m diffraction \u001b[3;92mTrue\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m1\u001b[0m \u001b[1;36m1994\u001b[0m-\u001b[1;36m12\u001b[0m-\u001b[1;36m05\u001b[0m diffraction \u001b[3;92mTrue\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m2\u001b[0m \u001b[1;36m1994\u001b[0m-\u001b[1;36m12\u001b[0m-\u001b[1;36m14\u001b[0m diffraction \u001b[3;92mTrue\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m3\u001b[0m \u001b[1;36m1994\u001b[0m-\u001b[1;36m12\u001b[0m-\u001b[1;36m14\u001b[0m diffraction \u001b[3;92mTrue\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m4\u001b[0m \u001b[1;36m1997\u001b[0m-\u001b[1;36m12\u001b[0m-\u001b[1;36m13\u001b[0m diffraction \u001b[3;92mTrue\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[33m...\u001b[0m \u001b[33m...\u001b[0m \u001b[33m...\u001b[0m \u001b[33m...\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m780157\u001b[0m \u001b[1;36m1990\u001b[0m-\u001b[1;36m10\u001b[0m-\u001b[1;36m11\u001b[0m diffraction \u001b[3;92mTrue\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m780158\u001b[0m \u001b[1;36m1992\u001b[0m-\u001b[1;36m04\u001b[0m-\u001b[1;36m03\u001b[0m diffraction \u001b[3;92mTrue\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m780159\u001b[0m \u001b[1;36m1992\u001b[0m-\u001b[1;36m04\u001b[0m-\u001b[1;36m03\u001b[0m diffraction \u001b[3;92mTrue\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m780160\u001b[0m \u001b[1;36m1992\u001b[0m-\u001b[1;36m04\u001b[0m-\u001b[1;36m03\u001b[0m diffraction \u001b[3;92mTrue\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m780161\u001b[0m \u001b[1;36m1992\u001b[0m-\u001b[1;36m04\u001b[0m-\u001b[1;36m03\u001b[0m diffraction \u001b[3;92mTrue\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1m[\u001b[0m\u001b[1;36m780162\u001b[0m rows x \u001b[1;36m15\u001b[0m columns\u001b[1m]\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mligand_map_filename\u001b[0m = \u001b[32m'cc-to-pdb.tdd'\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mligand_map_url\u001b[0m = \u001b[32m'http://ligand-expo.rcsb.org/dictionaries/cc-to-pdb.tdd'\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mlist_columns\u001b[0m = \u001b[1m[\u001b[0m\u001b[32m'ligands'\u001b[0m\u001b[1m]\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mpdb_availability_filename\u001b[0m = \u001b[32m'pdb_bundle_index.txt'\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mpdb_availability_url\u001b[0m = \u001b[32m'https://files.wwpdb.org/pub/pdb/compatible/pdb_bundle/pdb_bundle_ind…\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mpdb_deposition_date_filename\u001b[0m = \u001b[32m'entries.idx'\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mpdb_deposition_date_url\u001b[0m = \u001b[32m'https://files.wwpdb.org/pub/pdb/derived_data/index/entries.idx'\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mpdb_dir\u001b[0m = \u001b[1;35mPosixPath\u001b[0m\u001b[1m(\u001b[0m\u001b[32m'pdb'\u001b[0m\u001b[1m)\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mpdb_entry_type_filename\u001b[0m = \u001b[32m'pdb_entry_type.txt'\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mpdb_entry_type_url\u001b[0m = \u001b[32m'https://files.wwpdb.org/pub/pdb/derived_data/pdb_entry_type.txt'\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mpdb_seqres_archive_filename\u001b[0m = \u001b[32m'pdb_seqres.txt.gz'\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mpdb_seqres_filename\u001b[0m = \u001b[32m'pdb_seqres.txt'\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mpdb_sequences_url\u001b[0m = \u001b[32m'https://ftp.wwpdb.org/pub/pdb/derived_data/pdb_seqres.txt.gz'\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mresolution_filename\u001b[0m = \u001b[32m'resolu.idx'\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mresolution_url\u001b[0m = \u001b[32m'https://files.wwpdb.org/pub/pdb/derived_data/index/resolu.idx'\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mroot_dir\u001b[0m = \u001b[1;35mPosixPath\u001b[0m\u001b[1m(\u001b[0m\u001b[32m'.'\u001b[0m\u001b[1m)\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33msource\u001b[0m = id pdb chain length molecule_type \\ \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m0\u001b[0m 100d_A 100d A \u001b[1;36m10\u001b[0m na \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m1\u001b[0m 100d_B 100d B \u001b[1;36m10\u001b[0m na \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m2\u001b[0m 101d_A 101d A \u001b[1;36m12\u001b[0m na \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m3\u001b[0m 101d_B 101d B \u001b[1;36m12\u001b[0m na \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m4\u001b[0m 101m_A 101m A \u001b[1;36m154\u001b[0m protein \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[33m...\u001b[0m \u001b[33m...\u001b[0m \u001b[33m...\u001b[0m \u001b[33m...\u001b[0m \u001b[33m...\u001b[0m \u001b[33m...\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m780157\u001b[0m 9xia_A 9xia A \u001b[1;36m388\u001b[0m protein \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m780158\u001b[0m 9xim_A 9xim A \u001b[1;36m393\u001b[0m protein \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m780159\u001b[0m 9xim_B 9xim B \u001b[1;36m393\u001b[0m protein \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m780160\u001b[0m 9xim_C 9xim C \u001b[1;36m393\u001b[0m protein \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m780161\u001b[0m 9xim_D 9xim D \u001b[1;36m393\u001b[0m protein \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m name \\ \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m0\u001b[0m DNA/RNA \u001b[1m(\u001b[0m\u001b[1;36m5\u001b[0m'-\u001b[1;35mR\u001b[0m\u001b[1m(\u001b[0m*CP*\u001b[1m)\u001b[0m-\u001b[1;35mD\u001b[0m\u001b[1m(\u001b[0m*CP*GP*GP*CP*GP*CP*CP*GP\u001b[33m...\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m1\u001b[0m DNA/RNA \u001b[1m(\u001b[0m\u001b[1;36m5\u001b[0m'-\u001b[1;35mR\u001b[0m\u001b[1m(\u001b[0m*CP*\u001b[1m)\u001b[0m-\u001b[1;35mD\u001b[0m\u001b[1m(\u001b[0m*CP*GP*GP*CP*GP*CP*CP*GP\u001b[33m...\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m2\u001b[0m DNA \u001b[1m(\u001b[0m\u001b[1;36m5\u001b[0m'-\u001b[1;35mD\u001b[0m\u001b[1m(\u001b[0m*CP*GP*CP*GP*AP*AP*TP*TP*\u001b[1m(\u001b[0mCBR\u001b[1m)\u001b[0mP*GP*C\u001b[33m...\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m3\u001b[0m DNA \u001b[1m(\u001b[0m\u001b[1;36m5\u001b[0m'-\u001b[1;35mD\u001b[0m\u001b[1m(\u001b[0m*CP*GP*CP*GP*AP*AP*TP*TP*\u001b[1m(\u001b[0mCBR\u001b[1m)\u001b[0mP*GP*C\u001b[33m...\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m4\u001b[0m MYOGLOBIN \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[33m...\u001b[0m \u001b[33m...\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m780157\u001b[0m XYLOSE ISOMERASE \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m780158\u001b[0m D-XYLOSE ISOMERASE \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m780159\u001b[0m D-XYLOSE ISOMERASE \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m780160\u001b[0m D-XYLOSE ISOMERASE \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m780161\u001b[0m D-XYLOSE ISOMERASE \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m sequence split \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m n_chains \\ \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m0\u001b[0m CCGGCGCCGG N/A \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m2\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m1\u001b[0m CCGGCGCCGG N/A \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m2\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m2\u001b[0m CGCGAATTCGCG N/A \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m2\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m3\u001b[0m CGCGAATTCGCG N/A \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m2\u001b[0m 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XLS\u001b[1m]\u001b[0m Actinoplanes missouriensis \u001b[1;36m2.40\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m780160\u001b[0m \u001b[1m[\u001b[0mMN, XLS\u001b[1m]\u001b[0m Actinoplanes missouriensis \u001b[1;36m2.40\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m780161\u001b[0m \u001b[1m[\u001b[0mMN, XLS\u001b[1m]\u001b[0m Actinoplanes missouriensis \u001b[1;36m2.40\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m deposition_date experiment_type pdb_file_available \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m0\u001b[0m \u001b[1;36m1994\u001b[0m-\u001b[1;36m12\u001b[0m-\u001b[1;36m05\u001b[0m diffraction \u001b[3;92mTrue\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m1\u001b[0m \u001b[1;36m1994\u001b[0m-\u001b[1;36m12\u001b[0m-\u001b[1;36m05\u001b[0m diffraction \u001b[3;92mTrue\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m2\u001b[0m \u001b[1;36m1994\u001b[0m-\u001b[1;36m12\u001b[0m-\u001b[1;36m14\u001b[0m diffraction \u001b[3;92mTrue\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m3\u001b[0m \u001b[1;36m1994\u001b[0m-\u001b[1;36m12\u001b[0m-\u001b[1;36m14\u001b[0m diffraction \u001b[3;92mTrue\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m4\u001b[0m \u001b[1;36m1997\u001b[0m-\u001b[1;36m12\u001b[0m-\u001b[1;36m13\u001b[0m diffraction \u001b[3;92mTrue\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[33m...\u001b[0m \u001b[33m...\u001b[0m \u001b[33m...\u001b[0m \u001b[33m...\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m780157\u001b[0m \u001b[1;36m1990\u001b[0m-\u001b[1;36m10\u001b[0m-\u001b[1;36m11\u001b[0m diffraction \u001b[3;92mTrue\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m780158\u001b[0m \u001b[1;36m1992\u001b[0m-\u001b[1;36m04\u001b[0m-\u001b[1;36m03\u001b[0m diffraction \u001b[3;92mTrue\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m780159\u001b[0m \u001b[1;36m1992\u001b[0m-\u001b[1;36m04\u001b[0m-\u001b[1;36m03\u001b[0m diffraction \u001b[3;92mTrue\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m780160\u001b[0m \u001b[1;36m1992\u001b[0m-\u001b[1;36m04\u001b[0m-\u001b[1;36m03\u001b[0m diffraction \u001b[3;92mTrue\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;36m780161\u001b[0m \u001b[1;36m1992\u001b[0m-\u001b[1;36m04\u001b[0m-\u001b[1;36m03\u001b[0m diffraction \u001b[3;92mTrue\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1m[\u001b[0m\u001b[1;36m780162\u001b[0m rows x \u001b[1;36m15\u001b[0m columns\u001b[1m]\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33msource_map_filename\u001b[0m = \u001b[32m'source.idx'\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33msource_map_url\u001b[0m = \u001b[32m'https://files.wwpdb.org/pub/pdb/derived_data/index/source.idx'\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33msplits_provided\u001b[0m = \u001b[3;91mFalse\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mcluster\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31mcluster\u001b[0m\u001b[1m(\u001b[0mmin_seq_id: float = \u001b[1;36m0.3\u001b[0m, coverage: float = \u001b[1;36m0.8\u001b[0m, update: \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m bool = \u001b[3;91mFalse\u001b[0m, fasta_fname: Optional\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m = \u001b[3;35mNone\u001b[0m, cluster_fname: \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m Optional\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m = \u001b[3;35mNone\u001b[0m, overwrite: bool = \u001b[3;91mFalse\u001b[0m\u001b[1m)\u001b[0m -> \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m Union\u001b[1m[\u001b[0mpandas.core.frame.DataFrame, Dict\u001b[1m[\u001b[0mstr, \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m pandas.core.frame.DataFrame\u001b[1m]\u001b[0m\u001b[1m]\u001b[0m: \u001b[2mCluster sequences in selection using \u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[2mMMseqs2.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mcompare_length\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31mcompare_length\u001b[0m\u001b[1m(\u001b[0mlength: int, comparison: str = \u001b[32m'equal'\u001b[0m, \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m compare_pdb_groups: bool = \u001b[3;91mFalse\u001b[0m, splits: Optional\u001b[1m[\u001b[0mList\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m\u001b[1m]\u001b[0m = \u001b[3;35mNone\u001b[0m, \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m update: bool = \u001b[3;91mFalse\u001b[0m\u001b[1m)\u001b[0m: \u001b[2mSelect molecules with a given length.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mdownload_metadata\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31mdownload_metadata\u001b[0m\u001b[1m(\u001b[0m\u001b[1m)\u001b[0m: \u001b[2mDownload all PDB metadata.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mdownload_pdbs\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31mdownload_pdbs\u001b[0m\u001b[1m(\u001b[0m\u001b[33mout_dir\u001b[0m=\u001b[32m'.'\u001b[0m, \u001b[33mformat\u001b[0m=\u001b[32m'pdb'\u001b[0m, splits: \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m Optional\u001b[1m[\u001b[0mList\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m\u001b[1m]\u001b[0m = \u001b[3;35mNone\u001b[0m, overwrite: bool = \u001b[3;91mFalse\u001b[0m, max_workers: int \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m = \u001b[1;36m8\u001b[0m, chunksize: int = \u001b[1;36m32\u001b[0m\u001b[1m)\u001b[0m: \u001b[2mDownload PDB files in the current \u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[2mselection.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mexperiment_type\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31mexperiment_type\u001b[0m\u001b[1m(\u001b[0mtype: str = \u001b[32m'diffraction'\u001b[0m, splits: \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m Optional\u001b[1m[\u001b[0mList\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m\u001b[1m]\u001b[0m = \u001b[3;35mNone\u001b[0m, update: bool = \u001b[3;91mFalse\u001b[0m\u001b[1m)\u001b[0m -> \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m pandas.core.frame.DataFrame: \u001b[2mSelect molecules by experiment type. \u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[1;2m[\u001b[0m\u001b[2m`diffraction`, `NMR`, `EM`, `other`\u001b[0m\u001b[1;2m]\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mexport_pdbs\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31mexport_pdbs\u001b[0m\u001b[1m(\u001b[0mpdb_dir: str, splits: Optional\u001b[1m[\u001b[0mList\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m\u001b[1m]\u001b[0m = \u001b[3;35mNone\u001b[0m, \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m max_num_chains_per_pdb_code: int = \u001b[1;36m1\u001b[0m, force: bool = \u001b[3;91mFalse\u001b[0m\u001b[1m)\u001b[0m: \u001b[2mWrite the \u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[2mselection as a collection of PDB files.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mfilter_by_deposition_date\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31mfilter_by_deposition_date\u001b[0m\u001b[1m(\u001b[0mmax_deposition_date: numpy.datetime64, \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m update: bool = \u001b[3;91mFalse\u001b[0m\u001b[1m)\u001b[0m -> Union\u001b[1m[\u001b[0mpandas.core.frame.DataFrame, Dict\u001b[1m[\u001b[0mstr, \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m pandas.core.frame.DataFrame\u001b[1m]\u001b[0m\u001b[1m]\u001b[0m: \u001b[2mSelect molecules deposited on or before\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[2ma given date.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mfrom_fasta\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31mfrom_fasta\u001b[0m\u001b[1m(\u001b[0mids: str, filename: str, splits: Optional\u001b[1m[\u001b[0mList\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m\u001b[1m]\u001b[0m = \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;35mNone\u001b[0m\u001b[1m)\u001b[0m -> pandas.core.frame.DataFrame: \u001b[2mCreate a selection from a FASTA \u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[2mfile.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mget_best_resolution\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31mget_best_resolution\u001b[0m\u001b[1m(\u001b[0msplits: Optional\u001b[1m[\u001b[0mList\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m\u001b[1m]\u001b[0m = \u001b[3;35mNone\u001b[0m\u001b[1m)\u001b[0m -> float: \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[2mReturn the best resolution in the dataset.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mget_experiment_types\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31mget_experiment_types\u001b[0m\u001b[1m(\u001b[0msplits: Optional\u001b[1m[\u001b[0mList\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m\u001b[1m]\u001b[0m = \u001b[3;35mNone\u001b[0m\u001b[1m)\u001b[0m -> \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m List\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m: \u001b[2mReturn list of different experiment types in the dataset.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mget_longest_chain\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31mget_longest_chain\u001b[0m\u001b[1m(\u001b[0msplits: Optional\u001b[1m[\u001b[0mList\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m\u001b[1m]\u001b[0m = \u001b[3;35mNone\u001b[0m\u001b[1m)\u001b[0m -> int: \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[2mReturn the length of the longest chain in the dataset.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mget_molecule_names\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31mget_molecule_names\u001b[0m\u001b[1m(\u001b[0msplits: Optional\u001b[1m[\u001b[0mList\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m\u001b[1m]\u001b[0m = \u001b[3;35mNone\u001b[0m\u001b[1m)\u001b[0m -> \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m List\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m: \u001b[2mReturn list of molecule names in the dataset.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mget_molecule_types\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31mget_molecule_types\u001b[0m\u001b[1m(\u001b[0msplits: Optional\u001b[1m[\u001b[0mList\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m\u001b[1m]\u001b[0m = \u001b[3;35mNone\u001b[0m\u001b[1m)\u001b[0m -> \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m List\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m: \u001b[2mReturn list of different molecule types in the dataset.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mget_num_chains\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31mget_num_chains\u001b[0m\u001b[1m(\u001b[0msplits: Optional\u001b[1m[\u001b[0mList\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m\u001b[1m]\u001b[0m = \u001b[3;35mNone\u001b[0m\u001b[1m)\u001b[0m -> int: \u001b[2mReturn \u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[2mthe number of chains in the dataset.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mget_num_unique_pdbs\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31mget_num_unique_pdbs\u001b[0m\u001b[1m(\u001b[0msplits: Optional\u001b[1m[\u001b[0mList\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m\u001b[1m]\u001b[0m = \u001b[3;35mNone\u001b[0m\u001b[1m)\u001b[0m -> int: \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[2mReturn the number of unique PDB IDs in the dataset.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mget_shortest_chain\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31mget_shortest_chain\u001b[0m\u001b[1m(\u001b[0msplits: Optional\u001b[1m[\u001b[0mList\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m\u001b[1m]\u001b[0m = \u001b[3;35mNone\u001b[0m\u001b[1m)\u001b[0m -> int: \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[2mReturn the length of the shortest chain in the dataset.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mget_splits\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31mget_splits\u001b[0m\u001b[1m(\u001b[0msplits: Optional\u001b[1m[\u001b[0mList\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m\u001b[1m]\u001b[0m = \u001b[3;35mNone\u001b[0m, df_splits: \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m Optional\u001b[1m[\u001b[0mDict\u001b[1m[\u001b[0mstr, pandas.core.frame.DataFrame\u001b[1m]\u001b[0m\u001b[1m]\u001b[0m = \u001b[3;35mNone\u001b[0m, source: bool \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m = \u001b[3;91mFalse\u001b[0m\u001b[1m)\u001b[0m -> pandas.core.frame.DataFrame: \u001b[2mReturn DataFrame entries \u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[2mbelonging to the splits given.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mget_unavailable_pdb_files\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31mget_unavailable_pdb_files\u001b[0m\u001b[1m(\u001b[0msplits: Optional\u001b[1m[\u001b[0mList\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m\u001b[1m]\u001b[0m = \u001b[3;35mNone\u001b[0m\u001b[1m)\u001b[0m -> \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m List\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m: \u001b[2mReturns a list of PDB files unavailable for download.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mget_unique_pdbs\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31mget_unique_pdbs\u001b[0m\u001b[1m(\u001b[0msplits: Optional\u001b[1m[\u001b[0mList\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m\u001b[1m]\u001b[0m = \u001b[3;35mNone\u001b[0m\u001b[1m)\u001b[0m -> List\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m: \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[2mReturn a list of unique PDB IDs in the dataset.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mget_worst_resolution\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31mget_worst_resolution\u001b[0m\u001b[1m(\u001b[0msplits: Optional\u001b[1m[\u001b[0mList\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m\u001b[1m]\u001b[0m = \u001b[3;35mNone\u001b[0m\u001b[1m)\u001b[0m -> float: \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[2mReturn the worst resolution in the dataset.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mhas_ligand\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31mhas_ligand\u001b[0m\u001b[1m(\u001b[0mligand: str, splits: Optional\u001b[1m[\u001b[0mList\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m\u001b[1m]\u001b[0m = \u001b[3;35mNone\u001b[0m, \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m update: bool = \u001b[3;91mFalse\u001b[0m\u001b[1m)\u001b[0m -> pandas.core.frame.DataFrame: \u001b[2mSelect molecules\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[2mthat contain a given ligand.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mhas_ligands\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31mhas_ligands\u001b[0m\u001b[1m(\u001b[0mligands: List\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m, splits: Optional\u001b[1m[\u001b[0mList\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m\u001b[1m]\u001b[0m = \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;35mNone\u001b[0m, inverse: bool = \u001b[3;91mFalse\u001b[0m, update: bool = \u001b[3;91mFalse\u001b[0m\u001b[1m)\u001b[0m: \u001b[2mSelect molecules \u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[2mthat contain all ligands in the provided list.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mlength_equal_to\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31mlength_equal_to\u001b[0m\u001b[1m(\u001b[0mlength: int, splits: Optional\u001b[1m[\u001b[0mList\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m\u001b[1m]\u001b[0m = \u001b[3;35mNone\u001b[0m, \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m update: bool = \u001b[3;91mFalse\u001b[0m\u001b[1m)\u001b[0m -> pandas.core.frame.DataFrame: \u001b[2mSelect molecules\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[2mequal to a given length.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mlength_longer_than\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31mlength_longer_than\u001b[0m\u001b[1m(\u001b[0mlength: int, splits: Optional\u001b[1m[\u001b[0mList\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m\u001b[1m]\u001b[0m = \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;35mNone\u001b[0m, update: bool = \u001b[3;91mFalse\u001b[0m\u001b[1m)\u001b[0m -> pandas.core.frame.DataFrame: \u001b[2mSelect \u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[2mmolecules longer than a given length.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mlength_shorter_than\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31mlength_shorter_than\u001b[0m\u001b[1m(\u001b[0mlength: int, splits: Optional\u001b[1m[\u001b[0mList\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m\u001b[1m]\u001b[0m = \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;35mNone\u001b[0m, update: bool = \u001b[3;91mFalse\u001b[0m\u001b[1m)\u001b[0m -> pandas.core.frame.DataFrame: \u001b[2mSelect \u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[2mmolecules shorter than a given length.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mmerge_df_splits\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31mmerge_df_splits\u001b[0m\u001b[1m(\u001b[0mfirst_df_split: pandas.core.frame.DataFrame, \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m second_df_split: pandas.core.frame.DataFrame, split: str\u001b[1m)\u001b[0m -> \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m pandas.core.frame.DataFrame: \u001b[2mReconcile an existing DataFrame split \u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[2mwith a new split.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mmerge_pdb_chain_groups\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31mmerge_pdb_chain_groups\u001b[0m\u001b[1m(\u001b[0mgroup: \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m pandas.core.groupby.generic.DataFrameGroupBy\u001b[1m)\u001b[0m -> \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m pandas.core.frame.DataFrame: \u001b[2mCombine groups of chains associated with \u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[2mthe same PDB code.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mmolecule_type\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31mmolecule_type\u001b[0m\u001b[1m(\u001b[0mtype: str = \u001b[32m'protein'\u001b[0m, splits: Optional\u001b[1m[\u001b[0mList\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m\u001b[1m]\u001b[0m = \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;35mNone\u001b[0m, update: bool = \u001b[3;91mFalse\u001b[0m\u001b[1m)\u001b[0m -> pandas.core.frame.DataFrame: \u001b[2mSelect \u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[2mmolecules by molecule type. \u001b[0m\u001b[1;2m[\u001b[0m\u001b[2m`protein`, `dna`, `rna`\u001b[0m\u001b[1;2m]\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33moligomeric\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31moligomeric\u001b[0m\u001b[1m(\u001b[0moligomer: int = \u001b[1;36m1\u001b[0m, comparison: str = \u001b[32m'equal'\u001b[0m, splits: \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m Optional\u001b[1m[\u001b[0mList\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m\u001b[1m]\u001b[0m = \u001b[3;35mNone\u001b[0m, update: bool = \u001b[3;91mFalse\u001b[0m\u001b[1m)\u001b[0m -> \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m pandas.core.frame.DataFrame: \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[2mSelect molecules with a given oligmeric length.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[2mI.e. ``df.n_chains ==\u001b[0m\u001b[2;35m/\u001b[0m\u001b[1;2m<\u001b[0m\u001b[2;35m/\u001b[0m\u001b[1;2m>\u001b[0m\u001b[2m oligomer``\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mparse\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31mparse\u001b[0m\u001b[1m(\u001b[0m\u001b[1m)\u001b[0m -> pandas.core.frame.DataFrame: \u001b[2mParse all PDB sequence \u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[2mrecords.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mremove_non_standard_alphabet_sequences\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31mremove_non_standard_alphabet_sequences\u001b[0m\u001b[1m(\u001b[0msplits: Optional\u001b[1m[\u001b[0mList\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m\u001b[1m]\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m = \u001b[3;35mNone\u001b[0m, update: bool = \u001b[3;91mFalse\u001b[0m\u001b[1m)\u001b[0m: \u001b[2mRemove sequences with non-standard \u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[2mcharacters.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mremove_unavailable_pdbs\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31mremove_unavailable_pdbs\u001b[0m\u001b[1m(\u001b[0msplits: Optional\u001b[1m[\u001b[0mList\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m\u001b[1m]\u001b[0m = \u001b[3;35mNone\u001b[0m, \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m update: bool = \u001b[3;91mFalse\u001b[0m\u001b[1m)\u001b[0m -> pandas.core.frame.DataFrame: \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[2mRemoves PDB files that are not available for download from the\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[2mselection.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mreset\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31mreset\u001b[0m\u001b[1m(\u001b[0m\u001b[1m)\u001b[0m -> pandas.core.frame.DataFrame: \u001b[2mReset the dataset to the \u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[2moriginal DataFrame source.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mresolution_better_than_or_equal_to\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31mresolution_better_than_or_equal_to\u001b[0m\u001b[1m(\u001b[0mresolution: float, splits: \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m Optional\u001b[1m[\u001b[0mList\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m\u001b[1m]\u001b[0m = \u001b[3;35mNone\u001b[0m, update: bool = \u001b[3;91mFalse\u001b[0m\u001b[1m)\u001b[0m -> \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m pandas.core.frame.DataFrame: \u001b[2mSelect molecules with a resolution better\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[2mthan or equal to the given value.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mresolution_worse_than_or_equal_to\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31mresolution_worse_than_or_equal_to\u001b[0m\u001b[1m(\u001b[0mresolution: int, splits: \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m Optional\u001b[1m[\u001b[0mList\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m\u001b[1m]\u001b[0m = \u001b[3;35mNone\u001b[0m, update: bool = \u001b[3;91mFalse\u001b[0m\u001b[1m)\u001b[0m -> \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m pandas.core.frame.DataFrame: \u001b[2mSelect molecules with a resolution worse \u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[2mthan or equal to the given value.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33msample\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31msample\u001b[0m\u001b[1m(\u001b[0mn: Optional\u001b[1m[\u001b[0mint\u001b[1m]\u001b[0m = \u001b[3;35mNone\u001b[0m, frac: Optional\u001b[1m[\u001b[0mfloat\u001b[1m]\u001b[0m = \u001b[3;35mNone\u001b[0m, \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m splits: Optional\u001b[1m[\u001b[0mList\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m\u001b[1m]\u001b[0m = \u001b[3;35mNone\u001b[0m, replace: bool = \u001b[3;91mFalse\u001b[0m, update: \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m bool = \u001b[3;91mFalse\u001b[0m\u001b[1m)\u001b[0m -> pandas.core.frame.DataFrame: \u001b[2mSample a subset of the \u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[2mdataset.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mselect_pdb_by_criterion\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31mselect_pdb_by_criterion\u001b[0m\u001b[1m(\u001b[0mpdb: biopandas.pdb.pandas_pdb.PandasPdb, \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m field: str, field_values: List\u001b[1m[\u001b[0mAny\u001b[1m]\u001b[0m\u001b[1m)\u001b[0m -> \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m biopandas.pdb.pandas_pdb.PandasPdb: \u001b[2mFilter a PDB using a field \u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[2mselection.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33msplit_by_deposition_date\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31msplit_by_deposition_date\u001b[0m\u001b[1m(\u001b[0mdf: pandas.core.frame.DataFrame, update: \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m bool = \u001b[3;91mFalse\u001b[0m\u001b[1m)\u001b[0m -> Dict\u001b[1m[\u001b[0mstr, pandas.core.frame.DataFrame\u001b[1m]\u001b[0m: \u001b[2mSplit \u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[2mmolecules based on their deposition date.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33msplit_clusters\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31msplit_clusters\u001b[0m\u001b[1m(\u001b[0mdf: pandas.core.frame.DataFrame, update: bool = \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;91mFalse\u001b[0m\u001b[1m)\u001b[0m -> Dict\u001b[1m[\u001b[0mstr, pandas.core.frame.DataFrame\u001b[1m]\u001b[0m: \u001b[2mSplit clusters \u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[2mderived by MMseqs2.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33msplit_df_into_time_frames\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31msplit_df_into_time_frames\u001b[0m\u001b[1m(\u001b[0mdf: pandas.core.frame.DataFrame, splits: \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m List\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m, split_time_frames: List\u001b[1m[\u001b[0mnumpy.datetime64\u001b[1m]\u001b[0m\u001b[1m)\u001b[0m -> Dict\u001b[1m[\u001b[0mstr, \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m pandas.core.frame.DataFrame\u001b[1m]\u001b[0m: \u001b[2mSplit the provided DataFrame \u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[2msequentially according to given time frames.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33msplit_df_proportionally\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31msplit_df_proportionally\u001b[0m\u001b[1m(\u001b[0mdf: pandas.core.frame.DataFrame, splits: \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m List\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m, split_ratios: List\u001b[1m[\u001b[0mfloat\u001b[1m]\u001b[0m, assign_leftover_rows_to_split_n: \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m int = \u001b[1;36m0\u001b[0m, random_state: int = \u001b[1;36m42\u001b[0m\u001b[1m)\u001b[0m -> Dict\u001b[1m[\u001b[0mstr, \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m pandas.core.frame.DataFrame\u001b[1m]\u001b[0m: \u001b[2mSplit the provided DataFrame iteratively\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[2maccording to given proportions.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mto_chain_sequence_mapping_dict\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31mto_chain_sequence_mapping_dict\u001b[0m\u001b[1m(\u001b[0msplits: Optional\u001b[1m[\u001b[0mList\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m\u001b[1m]\u001b[0m\u001b[1m)\u001b[0m -> \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m Dict\u001b[1m[\u001b[0mstr, str\u001b[1m]\u001b[0m: \u001b[2mReturn a dictionary of sequences indexed by chains.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mto_csv\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31mto_csv\u001b[0m\u001b[1m(\u001b[0mfname: str, splits: Optional\u001b[1m[\u001b[0mList\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m\u001b[1m]\u001b[0m = \u001b[3;35mNone\u001b[0m\u001b[1m)\u001b[0m: \u001b[2mWrite the \u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[2mselection to a CSV file.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mto_fasta\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31mto_fasta\u001b[0m\u001b[1m(\u001b[0mfilename: str, splits: Optional\u001b[1m[\u001b[0mList\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m\u001b[1m]\u001b[0m = \u001b[3;35mNone\u001b[0m\u001b[1m)\u001b[0m: \u001b[2mWrite\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[2mthe dataset to a FASTA file \u001b[0m\u001b[1;2m(\u001b[0m\u001b[2mindexed by chain id\u001b[0m\u001b[1;2m)\u001b[0m\u001b[2m.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mwrite_chains\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31mwrite_chains\u001b[0m\u001b[1m(\u001b[0msplits: Optional\u001b[1m[\u001b[0mList\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m\u001b[1m]\u001b[0m = \u001b[3;35mNone\u001b[0m, models: List\u001b[1m[\u001b[0mint\u001b[1m]\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m = \u001b[1m[\u001b[0m\u001b[1;36m1\u001b[0m\u001b[1m]\u001b[0m, force: bool = \u001b[3;91mFalse\u001b[0m\u001b[1m)\u001b[0m -> List\u001b[1m[\u001b[0mpathlib.Path\u001b[1m]\u001b[0m: \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[2mWrite chains in current selection to disk. e.g., we create a file\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[2mof the form ``4hbb_A.pdb`` for chain ``A`` of PDB file ``4hhb.pdb``.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mwrite_df_pdbs\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31mwrite_df_pdbs\u001b[0m\u001b[1m(\u001b[0mpdb_dir: str, df: pandas.core.frame.DataFrame, \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m out_dir: str = \u001b[32m'collated_pdb'\u001b[0m, splits: Optional\u001b[1m[\u001b[0mList\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m\u001b[1m]\u001b[0m = \u001b[3;35mNone\u001b[0m, \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m max_num_chains_per_pdb_code: int = \u001b[1;36m1\u001b[0m\u001b[1m)\u001b[0m: \u001b[2mWrite the given selection as a \u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[2mcollection of PDB files.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[3;33mwrite_out_pdb_chain_groups\u001b[0m = \u001b[3;96mdef \u001b[0m\u001b[1;31mwrite_out_pdb_chain_groups\u001b[0m\u001b[1m(\u001b[0mdf: pandas.core.frame.DataFrame, \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m pdb_dir: str, out_dir: str, split: str, merge_fn: Callable, \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m max_num_chains_per_pdb_code: int = \u001b[1;36m1\u001b[0m\u001b[1m)\u001b[0m: \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[2mRecord groups of PDB codes and associated chains\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m│\u001b[0m \u001b[2mas collated PDB files.\u001b[0m \u001b[34m│\u001b[0m\n", + "\u001b[34m╰─────────────────────────────────────────────────────────────────────────────────────────────────────────────────╯\u001b[0m\n" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "from rich import inspect\n", + "from graphein.ml.datasets import PDBManager\n", + "\n", + "manager = PDBManager(root_dir=\".\")\n", + "inspect(manager, methods=True)" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "The manager wraps two dataframes:\n", + "\n", + "* `manager.df` - your working selection.\n", + "* `manager.source` - A clean copy of the original metadata." + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
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idpdbchainlengthmolecule_typenamesequencesplitn_chainsligandssourceresolutiondeposition_dateexperiment_typepdb_file_available
0100d_A100dA10naDNA/RNA (5'-R(*CP*)-D(*CP*GP*GP*CP*GP*CP*CP*GP...CCGGCGCCGGN/A2[SPM]1.901994-12-05diffractionTrue
1100d_B100dB10naDNA/RNA (5'-R(*CP*)-D(*CP*GP*GP*CP*GP*CP*CP*GP...CCGGCGCCGGN/A2[SPM]1.901994-12-05diffractionTrue
2101d_A101dA12naDNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*(CBR)P*GP*C...CGCGAATTCGCGN/A2[CBR, MG, NT]2.251994-12-14diffractionTrue
3101d_B101dB12naDNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*(CBR)P*GP*C...CGCGAATTCGCGN/A2[CBR, MG, NT]2.251994-12-14diffractionTrue
4101m_A101mA154proteinMYOGLOBINMVLSEGEWQLVLHVWAKVEADVAGHGQDILIRLFKSHPETLEKFDR...N/A1[HEM, NBN, SO4]Physeter catodon2.071997-12-13diffractionTrue
................................................
7801579xia_A9xiaA388proteinXYLOSE ISOMERASEMNYQPTPEDRFTFGLWTVGWQGRDPFGDATRRALDPVESVQRLAEL...N/A1[DFR, MN]Streptomyces rubiginosus1.901990-10-11diffractionTrue
7801589xim_A9ximA393proteinD-XYLOSE ISOMERASESVQATREDKFSFGLWTVGWQARDAFGDATRTALDPVEAVHKLAEIG...N/A4[MN, XLS]Actinoplanes missouriensis2.401992-04-03diffractionTrue
7801599xim_B9ximB393proteinD-XYLOSE ISOMERASESVQATREDKFSFGLWTVGWQARDAFGDATRTALDPVEAVHKLAEIG...N/A4[MN, XLS]Actinoplanes missouriensis2.401992-04-03diffractionTrue
7801609xim_C9ximC393proteinD-XYLOSE ISOMERASESVQATREDKFSFGLWTVGWQARDAFGDATRTALDPVEAVHKLAEIG...N/A4[MN, XLS]Actinoplanes missouriensis2.401992-04-03diffractionTrue
7801619xim_D9ximD393proteinD-XYLOSE ISOMERASESVQATREDKFSFGLWTVGWQARDAFGDATRTALDPVEAVHKLAEIG...N/A4[MN, XLS]Actinoplanes missouriensis2.401992-04-03diffractionTrue
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" + ], + "text/plain": [ + " id pdb chain length molecule_type \\\n", + "0 100d_A 100d A 10 na \n", + "1 100d_B 100d B 10 na \n", + "2 101d_A 101d A 12 na \n", + "3 101d_B 101d B 12 na \n", + "4 101m_A 101m A 154 protein \n", + "... ... ... ... ... ... \n", + "780157 9xia_A 9xia A 388 protein \n", + "780158 9xim_A 9xim A 393 protein \n", + "780159 9xim_B 9xim B 393 protein \n", + "780160 9xim_C 9xim C 393 protein \n", + "780161 9xim_D 9xim D 393 protein \n", + "\n", + " name \\\n", + "0 DNA/RNA (5'-R(*CP*)-D(*CP*GP*GP*CP*GP*CP*CP*GP... \n", + "1 DNA/RNA (5'-R(*CP*)-D(*CP*GP*GP*CP*GP*CP*CP*GP... \n", + "2 DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*(CBR)P*GP*C... \n", + "3 DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*(CBR)P*GP*C... \n", + "4 MYOGLOBIN \n", + "... ... \n", + "780157 XYLOSE ISOMERASE \n", + "780158 D-XYLOSE ISOMERASE \n", + "780159 D-XYLOSE ISOMERASE \n", + "780160 D-XYLOSE ISOMERASE \n", + "780161 D-XYLOSE ISOMERASE \n", + "\n", + " sequence split n_chains \\\n", + "0 CCGGCGCCGG N/A 2 \n", + "1 CCGGCGCCGG N/A 2 \n", + "2 CGCGAATTCGCG N/A 2 \n", + "3 CGCGAATTCGCG N/A 2 \n", + "4 MVLSEGEWQLVLHVWAKVEADVAGHGQDILIRLFKSHPETLEKFDR... N/A 1 \n", + "... ... ... ... \n", + "780157 MNYQPTPEDRFTFGLWTVGWQGRDPFGDATRRALDPVESVQRLAEL... N/A 1 \n", + "780158 SVQATREDKFSFGLWTVGWQARDAFGDATRTALDPVEAVHKLAEIG... N/A 4 \n", + "780159 SVQATREDKFSFGLWTVGWQARDAFGDATRTALDPVEAVHKLAEIG... N/A 4 \n", + "780160 SVQATREDKFSFGLWTVGWQARDAFGDATRTALDPVEAVHKLAEIG... N/A 4 \n", + "780161 SVQATREDKFSFGLWTVGWQARDAFGDATRTALDPVEAVHKLAEIG... N/A 4 \n", + "\n", + " ligands source resolution \\\n", + "0 [SPM] 1.90 \n", + "1 [SPM] 1.90 \n", + "2 [CBR, MG, NT] 2.25 \n", + "3 [CBR, MG, NT] 2.25 \n", + "4 [HEM, NBN, SO4] Physeter catodon 2.07 \n", + "... ... ... ... \n", + "780157 [DFR, MN] Streptomyces rubiginosus 1.90 \n", + "780158 [MN, XLS] Actinoplanes missouriensis 2.40 \n", + "780159 [MN, XLS] Actinoplanes missouriensis 2.40 \n", + "780160 [MN, XLS] Actinoplanes missouriensis 2.40 \n", + "780161 [MN, XLS] Actinoplanes missouriensis 2.40 \n", + "\n", + " deposition_date experiment_type pdb_file_available \n", + "0 1994-12-05 diffraction True \n", + "1 1994-12-05 diffraction True \n", + "2 1994-12-14 diffraction True \n", + "3 1994-12-14 diffraction True \n", + "4 1997-12-13 diffraction True \n", + "... ... ... ... \n", + "780157 1990-10-11 diffraction True \n", + "780158 1992-04-03 diffraction True \n", + "780159 1992-04-03 diffraction True \n", + "780160 1992-04-03 diffraction True \n", + "780161 1992-04-03 diffraction True \n", + "\n", + "[780162 rows x 15 columns]" + ] + }, + "execution_count": 2, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "manager.df" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
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idpdbchainlengthmolecule_typenamesequencesplitn_chainsligandssourceresolutiondeposition_dateexperiment_typepdb_file_available
0100d_A100dA10naDNA/RNA (5'-R(*CP*)-D(*CP*GP*GP*CP*GP*CP*CP*GP...CCGGCGCCGGN/A2[SPM]1.901994-12-05diffractionTrue
1100d_B100dB10naDNA/RNA (5'-R(*CP*)-D(*CP*GP*GP*CP*GP*CP*CP*GP...CCGGCGCCGGN/A2[SPM]1.901994-12-05diffractionTrue
2101d_A101dA12naDNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*(CBR)P*GP*C...CGCGAATTCGCGN/A2[CBR, MG, NT]2.251994-12-14diffractionTrue
3101d_B101dB12naDNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*(CBR)P*GP*C...CGCGAATTCGCGN/A2[CBR, MG, NT]2.251994-12-14diffractionTrue
4101m_A101mA154proteinMYOGLOBINMVLSEGEWQLVLHVWAKVEADVAGHGQDILIRLFKSHPETLEKFDR...N/A1[HEM, NBN, SO4]Physeter catodon2.071997-12-13diffractionTrue
................................................
7801579xia_A9xiaA388proteinXYLOSE ISOMERASEMNYQPTPEDRFTFGLWTVGWQGRDPFGDATRRALDPVESVQRLAEL...N/A1[DFR, MN]Streptomyces rubiginosus1.901990-10-11diffractionTrue
7801589xim_A9ximA393proteinD-XYLOSE ISOMERASESVQATREDKFSFGLWTVGWQARDAFGDATRTALDPVEAVHKLAEIG...N/A4[MN, XLS]Actinoplanes missouriensis2.401992-04-03diffractionTrue
7801599xim_B9ximB393proteinD-XYLOSE ISOMERASESVQATREDKFSFGLWTVGWQARDAFGDATRTALDPVEAVHKLAEIG...N/A4[MN, XLS]Actinoplanes missouriensis2.401992-04-03diffractionTrue
7801609xim_C9ximC393proteinD-XYLOSE ISOMERASESVQATREDKFSFGLWTVGWQARDAFGDATRTALDPVEAVHKLAEIG...N/A4[MN, XLS]Actinoplanes missouriensis2.401992-04-03diffractionTrue
7801619xim_D9ximD393proteinD-XYLOSE ISOMERASESVQATREDKFSFGLWTVGWQARDAFGDATRTALDPVEAVHKLAEIG...N/A4[MN, XLS]Actinoplanes missouriensis2.401992-04-03diffractionTrue
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780162 rows × 15 columns

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" + ], + "text/plain": [ + " id pdb chain length molecule_type \\\n", + "0 100d_A 100d A 10 na \n", + "1 100d_B 100d B 10 na \n", + "2 101d_A 101d A 12 na \n", + "3 101d_B 101d B 12 na \n", + "4 101m_A 101m A 154 protein \n", + "... ... ... ... ... ... \n", + "780157 9xia_A 9xia A 388 protein \n", + "780158 9xim_A 9xim A 393 protein \n", + "780159 9xim_B 9xim B 393 protein \n", + "780160 9xim_C 9xim C 393 protein \n", + "780161 9xim_D 9xim D 393 protein \n", + "\n", + " name \\\n", + "0 DNA/RNA (5'-R(*CP*)-D(*CP*GP*GP*CP*GP*CP*CP*GP... \n", + "1 DNA/RNA (5'-R(*CP*)-D(*CP*GP*GP*CP*GP*CP*CP*GP... \n", + "2 DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*(CBR)P*GP*C... \n", + "3 DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*(CBR)P*GP*C... \n", + "4 MYOGLOBIN \n", + "... ... \n", + "780157 XYLOSE ISOMERASE \n", + "780158 D-XYLOSE ISOMERASE \n", + "780159 D-XYLOSE ISOMERASE \n", + "780160 D-XYLOSE ISOMERASE \n", + "780161 D-XYLOSE ISOMERASE \n", + "\n", + " sequence split n_chains \\\n", + "0 CCGGCGCCGG N/A 2 \n", + "1 CCGGCGCCGG N/A 2 \n", + "2 CGCGAATTCGCG N/A 2 \n", + "3 CGCGAATTCGCG N/A 2 \n", + "4 MVLSEGEWQLVLHVWAKVEADVAGHGQDILIRLFKSHPETLEKFDR... N/A 1 \n", + "... ... ... ... \n", + "780157 MNYQPTPEDRFTFGLWTVGWQGRDPFGDATRRALDPVESVQRLAEL... N/A 1 \n", + "780158 SVQATREDKFSFGLWTVGWQARDAFGDATRTALDPVEAVHKLAEIG... N/A 4 \n", + "780159 SVQATREDKFSFGLWTVGWQARDAFGDATRTALDPVEAVHKLAEIG... N/A 4 \n", + "780160 SVQATREDKFSFGLWTVGWQARDAFGDATRTALDPVEAVHKLAEIG... N/A 4 \n", + "780161 SVQATREDKFSFGLWTVGWQARDAFGDATRTALDPVEAVHKLAEIG... N/A 4 \n", + "\n", + " ligands source resolution \\\n", + "0 [SPM] 1.90 \n", + "1 [SPM] 1.90 \n", + "2 [CBR, MG, NT] 2.25 \n", + "3 [CBR, MG, NT] 2.25 \n", + "4 [HEM, NBN, SO4] Physeter catodon 2.07 \n", + "... ... ... ... \n", + "780157 [DFR, MN] Streptomyces rubiginosus 1.90 \n", + "780158 [MN, XLS] Actinoplanes missouriensis 2.40 \n", + "780159 [MN, XLS] Actinoplanes missouriensis 2.40 \n", + "780160 [MN, XLS] Actinoplanes missouriensis 2.40 \n", + "780161 [MN, XLS] Actinoplanes missouriensis 2.40 \n", + "\n", + " deposition_date experiment_type pdb_file_available \n", + "0 1994-12-05 diffraction True \n", + "1 1994-12-05 diffraction True \n", + "2 1994-12-14 diffraction True \n", + "3 1994-12-14 diffraction True \n", + "4 1997-12-13 diffraction True \n", + "... ... ... ... \n", + "780157 1990-10-11 diffraction True \n", + "780158 1992-04-03 diffraction True \n", + "780159 1992-04-03 diffraction True \n", + "780160 1992-04-03 diffraction True \n", + "780161 1992-04-03 diffraction True \n", + "\n", + "[780162 rows x 15 columns]" + ] + }, + "execution_count": 3, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "manager.source" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Selection Properties" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Num chains: 780162\n", + "Num unique pdbs: 202738\n", + "Longest chain: 16181\n", + "Shortest chain: 1\n", + "Best Resolution: -1.0\n", + "Worst Resolution: 70.0\n", + "Experiment Types: ['diffraction' 'NMR' 'other' 'EM']\n", + "Molecule Types: ['na' 'protein']\n" + ] + } + ], + "source": [ + "print(\"Num chains: \", manager.get_num_chains())\n", + "print(\"Num unique pdbs: \", manager.get_num_unique_pdbs())\n", + "print(\"Longest chain: \", manager.get_longest_chain())\n", + "print(\"Shortest chain: \", manager.get_shortest_chain())\n", + "print(\"Best Resolution: \", manager.get_best_resolution())\n", + "print(\"Worst Resolution: \", manager.get_worst_resolution())\n", + "print(\"Experiment Types: \", manager.get_experiment_types())\n", + "print(\"Molecule Types: \", manager.get_molecule_types())" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Making Selections\n", + "\n", + "Selection functions return a pd.DataFrame. All selection functions provide an `update: bool` argument controlling whether or not `manager.df` is updated in place:" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Number of chains: 780162\n", + "Hi res structure: 202476\n", + "Not modified: 780162\n", + "Modified inplace: 202476\n" + ] + } + ], + "source": [ + "print(\"Number of chains: \", len(manager.df))\n", + "\n", + "print(\"Hi res structure: \", len(manager.resolution_better_than_or_equal_to(2.0)))\n", + "print(f\"Not modified: {len(manager.df)}\")\n", + "\n", + "# Update inplace\n", + "manager.resolution_better_than_or_equal_to(2.0, update=True)\n", + "print(f\"Modified inplace: {len(manager.df)}\")" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "If you want to reset the selection:" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "780162\n" + ] + } + ], + "source": [ + "manager.reset()\n", + "print(len(manager.df))" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Here is an example selection:" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
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idpdbchainlengthmolecule_typenamesequencesplitn_chainsligandssourceresolutiondeposition_dateexperiment_typepdb_file_available
193831hhz_D1hhzD5proteinCELL WALL PEPTIDEAEKAAN/A6[3FG, DAL, DVC, FGA, GHP, MLU, OMY, OMZ, PGR]0.992000-12-29diffractionTrue
193841hhz_E1hhzE5proteinCELL WALL PEPTIDEAEKAAN/A6[3FG, DAL, DVC, FGA, GHP, MLU, OMY, OMZ, PGR]0.992000-12-29diffractionTrue
193851hhz_F1hhzF5proteinCELL WALL PEPTIDEAEKAAN/A6[3FG, DAL, DVC, FGA, GHP, MLU, OMY, OMZ, PGR]0.992000-12-29diffractionTrue
505981sha_B1shaB5proteinPHOSPHOPEPTIDE AYVPMLN/A2[PTR]Rous sarcoma virus1.501992-08-18diffractionTrue
508101skg_B1skgB5proteinVAFRSVAFRSN/A2[MOH, SO4]Daboia russellii pulchella; SYNTHETIC CONSTRUCT1.212004-03-04diffractionTrue
................................................
6532897kpu_B7kpuB5proteinbisubstrate analogue (CMC-ACE-SER-GLY-ARG-GLY-...SGRGKN/A4[ACE, BTB, GOL, NH2, SO4, WZG]Homo sapiens; SYNTHETIC CONSTRUCT1.432020-11-12diffractionTrue
6824207oju_H7ojuH5proteinMVNAL PeptideMVNALN/A2[CMC, GOL, P6G]Chaetomium thermophilum (strain DSM 1495 / CBS...1.102021-05-17diffractionTrue
6940777pul_P7pulP5proteinGLY-ALA-GLY-ALA-ALAGAGAAN/A2[CA, MG]Enterococcus faecalis1.402021-09-30diffractionTrue
7456277x70_B7x70B5proteinpeptideAVKLQN/A2[]Homo sapiens; SYNTHETIC CONSTRUCT1.252022-03-08diffractionTrue
7554167z5z_C7z5zC5proteinUDP-MurNAc-pentapeptideAECAAN/A3[A9Z, DAL, FGA, GOL, MUB, UDP]Weissella viridescens; SYNTHETIC CONSTRUCT1.492022-03-10diffractionTrue
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80 rows × 15 columns

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" + ], + "text/plain": [ + " id pdb chain length molecule_type \\\n", + "19383 1hhz_D 1hhz D 5 protein \n", + "19384 1hhz_E 1hhz E 5 protein \n", + "19385 1hhz_F 1hhz F 5 protein \n", + "50598 1sha_B 1sha B 5 protein \n", + "50810 1skg_B 1skg B 5 protein \n", + "... ... ... ... ... ... \n", + "653289 7kpu_B 7kpu B 5 protein \n", + "682420 7oju_H 7oju H 5 protein \n", + "694077 7pul_P 7pul P 5 protein \n", + "745627 7x70_B 7x70 B 5 protein \n", + "755416 7z5z_C 7z5z C 5 protein \n", + "\n", + " name sequence split \\\n", + "19383 CELL WALL PEPTIDE AEKAA N/A \n", + "19384 CELL WALL PEPTIDE AEKAA N/A \n", + "19385 CELL WALL PEPTIDE AEKAA N/A \n", + "50598 PHOSPHOPEPTIDE A YVPML N/A \n", + "50810 VAFRS VAFRS N/A \n", + "... ... ... ... \n", + "653289 bisubstrate analogue (CMC-ACE-SER-GLY-ARG-GLY-... SGRGK N/A \n", + "682420 MVNAL Peptide MVNAL N/A \n", + "694077 GLY-ALA-GLY-ALA-ALA GAGAA N/A \n", + "745627 peptide AVKLQ N/A \n", + "755416 UDP-MurNAc-pentapeptide AECAA N/A \n", + "\n", + " n_chains ligands \\\n", + "19383 6 [3FG, DAL, DVC, FGA, GHP, MLU, OMY, OMZ, PGR] \n", + "19384 6 [3FG, DAL, DVC, FGA, GHP, MLU, OMY, OMZ, PGR] \n", + "19385 6 [3FG, DAL, DVC, FGA, GHP, MLU, OMY, OMZ, PGR] \n", + "50598 2 [PTR] \n", + "50810 2 [MOH, SO4] \n", + "... ... ... \n", + "653289 4 [ACE, BTB, GOL, NH2, SO4, WZG] \n", + "682420 2 [CMC, GOL, P6G] \n", + "694077 2 [CA, MG] \n", + "745627 2 [] \n", + "755416 3 [A9Z, DAL, FGA, GOL, MUB, UDP] \n", + "\n", + " source resolution \\\n", + "19383 0.99 \n", + "19384 0.99 \n", + "19385 0.99 \n", + "50598 Rous sarcoma virus 1.50 \n", + "50810 Daboia russellii pulchella; SYNTHETIC CONSTRUCT 1.21 \n", + "... ... ... \n", + "653289 Homo sapiens; SYNTHETIC CONSTRUCT 1.43 \n", + "682420 Chaetomium thermophilum (strain DSM 1495 / CBS... 1.10 \n", + "694077 Enterococcus faecalis 1.40 \n", + "745627 Homo sapiens; SYNTHETIC CONSTRUCT 1.25 \n", + "755416 Weissella viridescens; SYNTHETIC CONSTRUCT 1.49 \n", + "\n", + " deposition_date experiment_type pdb_file_available \n", + "19383 2000-12-29 diffraction True \n", + "19384 2000-12-29 diffraction True \n", + "19385 2000-12-29 diffraction True \n", + "50598 1992-08-18 diffraction True \n", + "50810 2004-03-04 diffraction True \n", + "... ... ... ... \n", + "653289 2020-11-12 diffraction True \n", + "682420 2021-05-17 diffraction True \n", + "694077 2021-09-30 diffraction True \n", + "745627 2022-03-08 diffraction True \n", + "755416 2022-03-10 diffraction True \n", + "\n", + "[80 rows x 15 columns]" + ] + }, + "execution_count": 7, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "manager.length_shorter_than(6, update=True)\n", + "manager.length_longer_than(4, update=True)\n", + "manager.molecule_type(\"protein\", update=True)\n", + "manager.resolution_better_than_or_equal_to(1.5, update=True)\n", + "manager.experiment_type(\"diffraction\", update=True)\n", + "manager.remove_non_standard_alphabet_sequences(update=True)\n", + "manager.df" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Creating train/val/test splits\n", + "\n", + "Splits can be created with through a few different strategies:\n", + "\n", + "* temporal\n", + "* sequence similarity (using MMSeqs2)\n", + "* structural similarity (coming soon)\n", + "\n", + "\n", + "Multiple types of splitting operations can be composed. For example, one can perform a time-based split after clustering sequences into train/val/test splits without corrupting the sequence-based splits.\n", + "\n", + "### Temporal splits\n", + "\n", + "We can create train, val and test splits based on deposition time:" + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
[03/30/23 20:27:05] INFO     Found 3749 PDB files unavailable for download.                         pdb_data.py:527\n",
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                    INFO     Splitting sequences into time frames: 2020-01-01 2021-01-01           pdb_data.py:1391\n",
+       "                             2023-03-01                                                                            \n",
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[03/30/23 20:27:08] INFO     Deposition date-derived dataset splits of sizes: 563693 78973 137323  pdb_data.py:1361\n",
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                    INFO     Done splitting sequences                                              pdb_data.py:1395\n",
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idpdbchainlengthmolecule_typenamesequencesplitn_chainsligandssourceresolutiondeposition_dateexperiment_typepdb_file_available
0100d_A100dA10naDNA/RNA (5'-R(*CP*)-D(*CP*GP*GP*CP*GP*CP*CP*GP...CCGGCGCCGGN/A2[SPM]1.901994-12-05diffractionTrue
1100d_B100dB10naDNA/RNA (5'-R(*CP*)-D(*CP*GP*GP*CP*GP*CP*CP*GP...CCGGCGCCGGN/A2[SPM]1.901994-12-05diffractionTrue
2101d_A101dA12naDNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*(CBR)P*GP*C...CGCGAATTCGCGN/A2[CBR, MG, NT]2.251994-12-14diffractionTrue
3101d_B101dB12naDNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*(CBR)P*GP*C...CGCGAATTCGCGN/A2[CBR, MG, NT]2.251994-12-14diffractionTrue
4101m_A101mA154proteinMYOGLOBINMVLSEGEWQLVLHVWAKVEADVAGHGQDILIRLFKSHPETLEKFDR...N/A1[HEM, NBN, SO4]Physeter catodon2.071997-12-13diffractionTrue
................................................
7801579xia_A9xiaA388proteinXYLOSE ISOMERASEMNYQPTPEDRFTFGLWTVGWQGRDPFGDATRRALDPVESVQRLAEL...N/A1[DFR, MN]Streptomyces rubiginosus1.901990-10-11diffractionTrue
7801589xim_A9ximA393proteinD-XYLOSE ISOMERASESVQATREDKFSFGLWTVGWQARDAFGDATRTALDPVEAVHKLAEIG...N/A4[MN, XLS]Actinoplanes missouriensis2.401992-04-03diffractionTrue
7801599xim_B9ximB393proteinD-XYLOSE ISOMERASESVQATREDKFSFGLWTVGWQARDAFGDATRTALDPVEAVHKLAEIG...N/A4[MN, XLS]Actinoplanes missouriensis2.401992-04-03diffractionTrue
7801609xim_C9ximC393proteinD-XYLOSE ISOMERASESVQATREDKFSFGLWTVGWQARDAFGDATRTALDPVEAVHKLAEIG...N/A4[MN, XLS]Actinoplanes missouriensis2.401992-04-03diffractionTrue
7801619xim_D9ximD393proteinD-XYLOSE ISOMERASESVQATREDKFSFGLWTVGWQARDAFGDATRTALDPVEAVHKLAEIG...N/A4[MN, XLS]Actinoplanes missouriensis2.401992-04-03diffractionTrue
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563693 rows × 15 columns

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" + ], + "text/plain": [ + " id pdb chain length molecule_type \\\n", + "0 100d_A 100d A 10 na \n", + "1 100d_B 100d B 10 na \n", + "2 101d_A 101d A 12 na \n", + "3 101d_B 101d B 12 na \n", + "4 101m_A 101m A 154 protein \n", + "... ... ... ... ... ... \n", + "780157 9xia_A 9xia A 388 protein \n", + "780158 9xim_A 9xim A 393 protein \n", + "780159 9xim_B 9xim B 393 protein \n", + "780160 9xim_C 9xim C 393 protein \n", + "780161 9xim_D 9xim D 393 protein \n", + "\n", + " name \\\n", + "0 DNA/RNA (5'-R(*CP*)-D(*CP*GP*GP*CP*GP*CP*CP*GP... \n", + "1 DNA/RNA (5'-R(*CP*)-D(*CP*GP*GP*CP*GP*CP*CP*GP... \n", + "2 DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*(CBR)P*GP*C... \n", + "3 DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*(CBR)P*GP*C... \n", + "4 MYOGLOBIN \n", + "... ... \n", + "780157 XYLOSE ISOMERASE \n", + "780158 D-XYLOSE ISOMERASE \n", + "780159 D-XYLOSE ISOMERASE \n", + "780160 D-XYLOSE ISOMERASE \n", + "780161 D-XYLOSE ISOMERASE \n", + "\n", + " sequence split n_chains \\\n", + "0 CCGGCGCCGG N/A 2 \n", + "1 CCGGCGCCGG N/A 2 \n", + "2 CGCGAATTCGCG N/A 2 \n", + "3 CGCGAATTCGCG N/A 2 \n", + "4 MVLSEGEWQLVLHVWAKVEADVAGHGQDILIRLFKSHPETLEKFDR... N/A 1 \n", + "... ... ... ... \n", + "780157 MNYQPTPEDRFTFGLWTVGWQGRDPFGDATRRALDPVESVQRLAEL... N/A 1 \n", + "780158 SVQATREDKFSFGLWTVGWQARDAFGDATRTALDPVEAVHKLAEIG... N/A 4 \n", + "780159 SVQATREDKFSFGLWTVGWQARDAFGDATRTALDPVEAVHKLAEIG... N/A 4 \n", + "780160 SVQATREDKFSFGLWTVGWQARDAFGDATRTALDPVEAVHKLAEIG... N/A 4 \n", + "780161 SVQATREDKFSFGLWTVGWQARDAFGDATRTALDPVEAVHKLAEIG... N/A 4 \n", + "\n", + " ligands source resolution \\\n", + "0 [SPM] 1.90 \n", + "1 [SPM] 1.90 \n", + "2 [CBR, MG, NT] 2.25 \n", + "3 [CBR, MG, NT] 2.25 \n", + "4 [HEM, NBN, SO4] Physeter catodon 2.07 \n", + "... ... ... ... \n", + "780157 [DFR, MN] Streptomyces rubiginosus 1.90 \n", + "780158 [MN, XLS] Actinoplanes missouriensis 2.40 \n", + "780159 [MN, XLS] Actinoplanes missouriensis 2.40 \n", + "780160 [MN, XLS] Actinoplanes missouriensis 2.40 \n", + "780161 [MN, XLS] Actinoplanes missouriensis 2.40 \n", + "\n", + " deposition_date experiment_type pdb_file_available \n", + "0 1994-12-05 diffraction True \n", + "1 1994-12-05 diffraction True \n", + "2 1994-12-14 diffraction True \n", + "3 1994-12-14 diffraction True \n", + "4 1997-12-13 diffraction True \n", + "... ... ... ... \n", + "780157 1990-10-11 diffraction True \n", + "780158 1992-04-03 diffraction True \n", + "780159 1992-04-03 diffraction True \n", + "780160 1992-04-03 diffraction True \n", + "780161 1992-04-03 diffraction True \n", + "\n", + "[563693 rows x 15 columns]" + ] + }, + "execution_count": 8, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "import numpy as np\n", + "\n", + "splits = [\"train\", \"val\", \"test\"]\n", + "\n", + "pdb_manager = PDBManager(\n", + " root_dir=\".\",\n", + " splits=splits,\n", + " split_ratios=[0.8, 0.1, 0.1],\n", + " split_time_frames=[\n", + " np.datetime64(\"2020-01-01\"),\n", + " np.datetime64(\"2021-01-01\"),\n", + " np.datetime64(\"2023-03-01\"),\n", + " ],\n", + ")\n", + "pdb_manager.split_by_deposition_date(df=pdb_manager.df, update=True)\n", + "pdb_manager.df_splits[\"train\"]" + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
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idpdbchainlengthmolecule_typenamesequencesplitn_chainsligandssourceresolutiondeposition_dateexperiment_typepdb_file_available
4088585qub_A5qubA229proteinRadAMATIGRISTGSKSLDKLLGGGIETQAITEVFGEFGSGKTQLAHTLA...N/A1[D48, PO4]Pyrococcus furiosus1.352020-01-27diffractionTrue
4088595quc_A5qucA229proteinRadAMATIGRISTGSKSLDKLLGGGIETQAITEVFGEFGSGKTQLAHTLA...N/A1[D48, PO4]Pyrococcus furiosus1.432020-01-27diffractionTrue
4088605qud_A5qudA229proteinRadAMATIGRISTGSKSLDKLLGGGIETQAITEVFGEFGSGKTQLAHTLA...N/A1[D48, PO4]Pyrococcus furiosus1.302020-01-27diffractionTrue
4088615que_A5queA229proteinRadAMATIGRISTGSKSLDKLLGGGIETQAITEVFGEFGSGKTQLAHTLA...N/A1[D48, PO4]Pyrococcus furiosus1.302020-01-27diffractionTrue
4088625quf_A5qufA229proteinRadAMATIGRISTGSKSLDKLLGGGIETQAITEVFGEFGSGKTQLAHTLA...N/A1[D48, PO4]Pyrococcus furiosus1.352020-01-27diffractionTrue
................................................
6564797l8t_B7l8tB153proteinBG505 SOSIP.v5.2 N241/N289 - gp41AVGIGAVFLGFLGAAGSTMGAASMTLTVQARNLLSGIVQQQSNLLR...N/A8[BMA, MAN, NAG]Human immunodeficiency virus 1; Macaca mulatta3.702020-12-31EMTrue
6564807l8t_D7l8tD153proteinBG505 SOSIP.v5.2 N241/N289 - gp41AVGIGAVFLGFLGAAGSTMGAASMTLTVQARNLLSGIVQQQSNLLR...N/A8[BMA, MAN, NAG]Human immunodeficiency virus 1; Macaca mulatta3.702020-12-31EMTrue
6564817l8t_F7l8tF153proteinBG505 SOSIP.v5.2 N241/N289 - gp41AVGIGAVFLGFLGAAGSTMGAASMTLTVQARNLLSGIVQQQSNLLR...N/A8[BMA, MAN, NAG]Human immunodeficiency virus 1; Macaca mulatta3.702020-12-31EMTrue
6564827l8t_H7l8tH116proteinRh.33311 pAbC-1 - Heavy ChainXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX...N/A8[BMA, MAN, NAG]Human immunodeficiency virus 1; Macaca mulatta3.702020-12-31EMTrue
6564837l8t_L7l8tL102proteinRh.33311 pAbC-1 - Light ChainXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX...N/A8[BMA, MAN, NAG]Human immunodeficiency virus 1; Macaca mulatta3.702020-12-31EMTrue
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78973 rows × 15 columns

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" + ], + "text/plain": [ + " id pdb chain length molecule_type \\\n", + "408858 5qub_A 5qub A 229 protein \n", + "408859 5quc_A 5quc A 229 protein \n", + "408860 5qud_A 5qud A 229 protein \n", + "408861 5que_A 5que A 229 protein \n", + "408862 5quf_A 5quf A 229 protein \n", + "... ... ... ... ... ... \n", + "656479 7l8t_B 7l8t B 153 protein \n", + "656480 7l8t_D 7l8t D 153 protein \n", + "656481 7l8t_F 7l8t F 153 protein \n", + "656482 7l8t_H 7l8t H 116 protein \n", + "656483 7l8t_L 7l8t L 102 protein \n", + "\n", + " name \\\n", + "408858 RadA \n", + "408859 RadA \n", + "408860 RadA \n", + "408861 RadA \n", + "408862 RadA \n", + "... ... \n", + "656479 BG505 SOSIP.v5.2 N241/N289 - gp41 \n", + "656480 BG505 SOSIP.v5.2 N241/N289 - gp41 \n", + "656481 BG505 SOSIP.v5.2 N241/N289 - gp41 \n", + "656482 Rh.33311 pAbC-1 - Heavy Chain \n", + "656483 Rh.33311 pAbC-1 - Light Chain \n", + "\n", + " sequence split n_chains \\\n", + "408858 MATIGRISTGSKSLDKLLGGGIETQAITEVFGEFGSGKTQLAHTLA... N/A 1 \n", + "408859 MATIGRISTGSKSLDKLLGGGIETQAITEVFGEFGSGKTQLAHTLA... N/A 1 \n", + "408860 MATIGRISTGSKSLDKLLGGGIETQAITEVFGEFGSGKTQLAHTLA... N/A 1 \n", + "408861 MATIGRISTGSKSLDKLLGGGIETQAITEVFGEFGSGKTQLAHTLA... N/A 1 \n", + "408862 MATIGRISTGSKSLDKLLGGGIETQAITEVFGEFGSGKTQLAHTLA... N/A 1 \n", + "... ... ... ... \n", + "656479 AVGIGAVFLGFLGAAGSTMGAASMTLTVQARNLLSGIVQQQSNLLR... N/A 8 \n", + "656480 AVGIGAVFLGFLGAAGSTMGAASMTLTVQARNLLSGIVQQQSNLLR... N/A 8 \n", + "656481 AVGIGAVFLGFLGAAGSTMGAASMTLTVQARNLLSGIVQQQSNLLR... N/A 8 \n", + "656482 XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX... N/A 8 \n", + "656483 XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX... N/A 8 \n", + "\n", + " ligands source \\\n", + "408858 [D48, PO4] Pyrococcus furiosus \n", + "408859 [D48, PO4] Pyrococcus furiosus \n", + "408860 [D48, PO4] Pyrococcus furiosus \n", + "408861 [D48, PO4] Pyrococcus furiosus \n", + "408862 [D48, PO4] Pyrococcus furiosus \n", + "... ... ... \n", + "656479 [BMA, MAN, NAG] Human immunodeficiency virus 1; Macaca mulatta \n", + "656480 [BMA, MAN, NAG] Human immunodeficiency virus 1; Macaca mulatta \n", + "656481 [BMA, MAN, NAG] Human immunodeficiency virus 1; Macaca mulatta \n", + "656482 [BMA, MAN, NAG] Human immunodeficiency virus 1; Macaca mulatta \n", + "656483 [BMA, MAN, NAG] Human immunodeficiency virus 1; Macaca mulatta \n", + "\n", + " resolution deposition_date experiment_type pdb_file_available \n", + "408858 1.35 2020-01-27 diffraction True \n", + "408859 1.43 2020-01-27 diffraction True \n", + "408860 1.30 2020-01-27 diffraction True \n", + "408861 1.30 2020-01-27 diffraction True \n", + "408862 1.35 2020-01-27 diffraction True \n", + "... ... ... ... ... \n", + "656479 3.70 2020-12-31 EM True \n", + "656480 3.70 2020-12-31 EM True \n", + "656481 3.70 2020-12-31 EM True \n", + "656482 3.70 2020-12-31 EM True \n", + "656483 3.70 2020-12-31 EM True \n", + "\n", + "[78973 rows x 15 columns]" + ] + }, + "execution_count": 9, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "pdb_manager.df_splits[\"val\"]" + ] + }, + { + "cell_type": "code", + "execution_count": 10, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
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idpdbchainlengthmolecule_typenamesequencesplitn_chainsligandssourceresolutiondeposition_dateexperiment_typepdb_file_available
3408995bkf_A5bkfA364proteinGlycine receptor subunit alpha-2KDHDSRSGKQPSQTLSPSDFLDKLMGRTSGYDARIRPNFKGPPVNV...N/A5[NAG]Aequorea victoria; Homo sapiens3.602021-03-19EMTrue
3409005bkf_B5bkfB364proteinGlycine receptor subunit alpha-2KDHDSRSGKQPSQTLSPSDFLDKLMGRTSGYDARIRPNFKGPPVNV...N/A5[NAG]Aequorea victoria; Homo sapiens3.602021-03-19EMTrue
3409015bkf_C5bkfC364proteinGlycine receptor subunit alpha-2KDHDSRSGKQPSQTLSPSDFLDKLMGRTSGYDARIRPNFKGPPVNV...N/A5[NAG]Aequorea victoria; Homo sapiens3.602021-03-19EMTrue
3409025bkf_D5bkfD364proteinGlycine receptor subunit alpha-2KDHDSRSGKQPSQTLSPSDFLDKLMGRTSGYDARIRPNFKGPPVNV...N/A5[NAG]Aequorea victoria; Homo sapiens3.602021-03-19EMTrue
3409035bkf_E5bkfE702proteinGlycine receptor subunit beta,Green fluorescen...GVAMPGAEDDVVAALEVLFQGPKSSKKGKGKKKQYLCPSQQSAEDL...N/A5[NAG]Aequorea victoria; Homo sapiens3.602021-03-19EMTrue
................................................
7799668ika_Au8ikaAu265proteinType 1 encapsulin shell proteinMNNLYRDLAPVTEAAWAEIELEAARTFKRHIAGRRVVDVSDPGGPV...N/A60[]Mycobacterium tuberculosis (strain ATCC 25618 ...2.752023-02-28EMFalse
7799678ika_Av8ikaAv265proteinType 1 encapsulin shell proteinMNNLYRDLAPVTEAAWAEIELEAARTFKRHIAGRRVVDVSDPGGPV...N/A60[]Mycobacterium tuberculosis (strain ATCC 25618 ...2.752023-02-28EMFalse
7799688ika_Aw8ikaAw265proteinType 1 encapsulin shell proteinMNNLYRDLAPVTEAAWAEIELEAARTFKRHIAGRRVVDVSDPGGPV...N/A60[]Mycobacterium tuberculosis (strain ATCC 25618 ...2.752023-02-28EMFalse
7799698ika_Ax8ikaAx265proteinType 1 encapsulin shell proteinMNNLYRDLAPVTEAAWAEIELEAARTFKRHIAGRRVVDVSDPGGPV...N/A60[]Mycobacterium tuberculosis (strain ATCC 25618 ...2.752023-02-28EMFalse
7799708ika_Ay8ikaAy265proteinType 1 encapsulin shell proteinMNNLYRDLAPVTEAAWAEIELEAARTFKRHIAGRRVVDVSDPGGPV...N/A60[]Mycobacterium tuberculosis (strain ATCC 25618 ...2.752023-02-28EMFalse
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137323 rows × 15 columns

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" + ], + "text/plain": [ + " id pdb chain length molecule_type \\\n", + "340899 5bkf_A 5bkf A 364 protein \n", + "340900 5bkf_B 5bkf B 364 protein \n", + "340901 5bkf_C 5bkf C 364 protein \n", + "340902 5bkf_D 5bkf D 364 protein \n", + "340903 5bkf_E 5bkf E 702 protein \n", + "... ... ... ... ... ... \n", + "779966 8ika_Au 8ika Au 265 protein \n", + "779967 8ika_Av 8ika Av 265 protein \n", + "779968 8ika_Aw 8ika Aw 265 protein \n", + "779969 8ika_Ax 8ika Ax 265 protein \n", + "779970 8ika_Ay 8ika Ay 265 protein \n", + "\n", + " name \\\n", + "340899 Glycine receptor subunit alpha-2 \n", + "340900 Glycine receptor subunit alpha-2 \n", + "340901 Glycine receptor subunit alpha-2 \n", + "340902 Glycine receptor subunit alpha-2 \n", + "340903 Glycine receptor subunit beta,Green fluorescen... \n", + "... ... \n", + "779966 Type 1 encapsulin shell protein \n", + "779967 Type 1 encapsulin shell protein \n", + "779968 Type 1 encapsulin shell protein \n", + "779969 Type 1 encapsulin shell protein \n", + "779970 Type 1 encapsulin shell protein \n", + "\n", + " sequence split n_chains \\\n", + "340899 KDHDSRSGKQPSQTLSPSDFLDKLMGRTSGYDARIRPNFKGPPVNV... N/A 5 \n", + "340900 KDHDSRSGKQPSQTLSPSDFLDKLMGRTSGYDARIRPNFKGPPVNV... N/A 5 \n", + "340901 KDHDSRSGKQPSQTLSPSDFLDKLMGRTSGYDARIRPNFKGPPVNV... N/A 5 \n", + "340902 KDHDSRSGKQPSQTLSPSDFLDKLMGRTSGYDARIRPNFKGPPVNV... N/A 5 \n", + "340903 GVAMPGAEDDVVAALEVLFQGPKSSKKGKGKKKQYLCPSQQSAEDL... N/A 5 \n", + "... ... ... ... \n", + "779966 MNNLYRDLAPVTEAAWAEIELEAARTFKRHIAGRRVVDVSDPGGPV... N/A 60 \n", + "779967 MNNLYRDLAPVTEAAWAEIELEAARTFKRHIAGRRVVDVSDPGGPV... N/A 60 \n", + "779968 MNNLYRDLAPVTEAAWAEIELEAARTFKRHIAGRRVVDVSDPGGPV... N/A 60 \n", + "779969 MNNLYRDLAPVTEAAWAEIELEAARTFKRHIAGRRVVDVSDPGGPV... N/A 60 \n", + "779970 MNNLYRDLAPVTEAAWAEIELEAARTFKRHIAGRRVVDVSDPGGPV... N/A 60 \n", + "\n", + " ligands source resolution \\\n", + "340899 [NAG] Aequorea victoria; Homo sapiens 3.60 \n", + "340900 [NAG] Aequorea victoria; Homo sapiens 3.60 \n", + "340901 [NAG] Aequorea victoria; Homo sapiens 3.60 \n", + "340902 [NAG] Aequorea victoria; Homo sapiens 3.60 \n", + "340903 [NAG] Aequorea victoria; Homo sapiens 3.60 \n", + "... ... ... ... \n", + "779966 [] Mycobacterium tuberculosis (strain ATCC 25618 ... 2.75 \n", + "779967 [] Mycobacterium tuberculosis (strain ATCC 25618 ... 2.75 \n", + "779968 [] Mycobacterium tuberculosis (strain ATCC 25618 ... 2.75 \n", + "779969 [] Mycobacterium tuberculosis (strain ATCC 25618 ... 2.75 \n", + "779970 [] Mycobacterium tuberculosis (strain ATCC 25618 ... 2.75 \n", + "\n", + " deposition_date experiment_type pdb_file_available \n", + "340899 2021-03-19 EM True \n", + "340900 2021-03-19 EM True \n", + "340901 2021-03-19 EM True \n", + "340902 2021-03-19 EM True \n", + "340903 2021-03-19 EM True \n", + "... ... ... ... \n", + "779966 2023-02-28 EM False \n", + "779967 2023-02-28 EM False \n", + "779968 2023-02-28 EM False \n", + "779969 2023-02-28 EM False \n", + "779970 2023-02-28 EM False \n", + "\n", + "[137323 rows x 15 columns]" + ] + }, + "execution_count": 10, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "pdb_manager.df_splits[\"test\"]" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "We can also perform additional structural filters:" + ] + }, + { + "cell_type": "code", + "execution_count": 11, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Number of chains: 5547\n" + ] + } + ], + "source": [ + "pdb_manager.molecule_type(type=\"protein\", update=True)\n", + "pdb_manager.experiment_type(type=\"diffraction\", update=True)\n", + "pdb_manager.resolution_better_than_or_equal_to(2.0, update=True)\n", + "pdb_manager.length_longer_than(40, update=True)\n", + "pdb_manager.length_shorter_than(401, update=True)\n", + "pdb_manager.has_ligands([\"SO4\"], update=True) # Must contain an SO4 ligand\n", + "pdb_manager.oligomeric(1, update=True) # Get only monomers\n", + "print(\"Number of chains: \", len(pdb_manager.df))" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "We also want to restrict ourselves to proteins that contain standard residues & are available to download in PDB format" + ] + }, + { + "cell_type": "code", + "execution_count": 12, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Number of chains: 5461\n" + ] + } + ], + "source": [ + "pdb_manager.remove_non_standard_alphabet_sequences(update=True)\n", + "pdb_manager.remove_unavailable_pdbs(update=True)\n", + "print(\"Number of chains: \", len(pdb_manager.df))" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Sequence Similarity Splits\n", + "\n", + "We can cluster sequences by sequence similarity using [MMSeqs2](https://github.com/soedinglab/MMseqs2):\n", + "\n", + "(install: `conda install -c conda-forge -c bioconda mmseqs2`)" + ] + }, + { + "cell_type": "code", + "execution_count": 13, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
[03/30/23 20:28:24] INFO     Overwriting. Removing old cluster file                                pdb_data.py:1259\n",
+       "                             pdb_cluster_rep_seq_id_0.3_c_0.8.fasta                                                \n",
+       "
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                    INFO     Creating clusters...                                                  pdb_data.py:1265\n",
+       "
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                    INFO     Writing current selection (5461 chains) to FASTA...                   pdb_data.py:1267\n",
+       "
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                    INFO     Clustering with: mmseqs easy-cluster pdb.fasta pdb_cluster tmp        pdb_data.py:1278\n",
+       "                             --min-seq-id 0.3 -c 0.8 --cov-mode 1                                                  \n",
+       "
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+ "Sensitivity \t4\n", + "k-mer length \t0\n", + "k-score \tseq:2147483647,prof:2147483647\n", + "Alphabet size \taa:21,nucl:5\n", + "Max sequence length \t65535\n", + "Max results per query \t20\n", + "Split database \t0\n", + "Split mode \t2\n", + "Split memory limit \t0\n", + "Coverage threshold \t0.8\n", + "Coverage mode \t1\n", + "Compositional bias \t1\n", + "Compositional bias \t1\n", + "Diagonal scoring \ttrue\n", + "Exact k-mer matching \t0\n", + "Mask residues \t1\n", + "Mask residues probability \t0.9\n", + "Mask lower case residues \t0\n", + "Minimum diagonal score \t15\n", + "Selected taxa \t\n", + "Include identical seq. id. \tfalse\n", + "Spaced k-mers \t1\n", + "Preload mode \t0\n", + "Pseudo count a \tsubstitution:1.100,context:1.400\n", + "Pseudo count b \tsubstitution:4.100,context:5.800\n", + "Spaced k-mer pattern \t\n", + "Local temporary path \t\n", + "Threads \t64\n", + "Compressed \t0\n", + "Verbosity \t3\n", + "Add backtrace \tfalse\n", + "Alignment mode \t3\n", + "Alignment mode \t0\n", + "Allow wrapped scoring \tfalse\n", + "E-value threshold \t0.001\n", + "Seq. id. threshold \t0.3\n", + "Min alignment length \t0\n", + "Seq. id. mode \t0\n", + "Alternative alignments \t0\n", + "Max reject \t2147483647\n", + "Max accept \t2147483647\n", + "Score bias \t0\n", + "Realign hits \tfalse\n", + "Realign score bias \t-0.2\n", + "Realign max seqs \t2147483647\n", + "Correlation score weight \t0\n", + "Gap open cost \taa:11,nucl:5\n", + "Gap extension cost \taa:1,nucl:2\n", + "Zdrop \t40\n", + "Rescore mode \t0\n", + "Remove hits by seq. id. and coverage\tfalse\n", + "Sort results \t0\n", + "Cluster mode \t0\n", + "Max connected component depth \t1000\n", + "Similarity type \t2\n", + "Single step clustering \tfalse\n", + "Cascaded clustering steps \t3\n", + "Cluster reassign \tfalse\n", + "Remove temporary files \ttrue\n", + "Force restart with latest tmp \tfalse\n", + "MPI runner \t\n", + "k-mers per sequence \t21\n", + "Scale k-mers per sequence \taa:0.000,nucl:0.200\n", + "Adjust k-mer length \tfalse\n", + "Shift hash \t67\n", + "Include only extendable \tfalse\n", + "Skip repeating k-mers \tfalse\n", + "Database type \t0\n", + "Shuffle input database \ttrue\n", + "Createdb mode \t1\n", + "Write lookup file \t0\n", + "Offset of numeric ids \t0\n", + "\n", + "createdb pdb.fasta tmp/2979816542525769739/input --dbtype 0 --shuffle 1 --createdb-mode 1 --write-lookup 0 --id-offset 0 --compressed 0 -v 3 \n", + "\n", + "Shuffle database cannot be combined with --createdb-mode 0\n", + "We recompute with --shuffle 0\n", + "Converting sequences\n", + "[\n", + "Time for merging to input_h: 0h 0m 0s 0ms\n", + "Time for merging to input: 0h 0m 0s 0ms\n", + "Database type: Aminoacid\n", + "Time for processing: 0h 0m 0s 2ms\n", + "Create directory tmp/2979816542525769739/clu_tmp\n", + "cluster tmp/2979816542525769739/input tmp/2979816542525769739/clu tmp/2979816542525769739/clu_tmp --max-seqs 20 -c 0.8 --cov-mode 1 --spaced-kmer-mode 1 --alignment-mode 3 -e 0.001 --min-seq-id 0.3 --remove-tmp-files 1 \n", + "\n", + "Set cluster sensitivity to -s 5.000000\n", + "Set cluster mode GREEDY MEM\n", + "Set cluster iterations to 3\n", + "linclust tmp/2979816542525769739/input tmp/2979816542525769739/clu_tmp/9750242695871741645/clu_redundancy tmp/2979816542525769739/clu_tmp/9750242695871741645/linclust --cluster-mode 3 --max-iterations 1000 --similarity-type 2 --threads 64 --compressed 0 -v 3 --sub-mat 'aa:blosum62.out,nucl:nucleotide.out' -a 0 --alignment-mode 3 --alignment-output-mode 0 --wrapped-scoring 0 -e 0.001 --min-seq-id 0.3 --min-aln-len 0 --seq-id-mode 0 --alt-ali 0 -c 0.8 --cov-mode 1 --max-seq-len 65535 --comp-bias-corr 1 --comp-bias-corr-scale 1 --max-rejected 2147483647 --max-accept 2147483647 --add-self-matches 0 --db-load-mode 0 --pca substitution:1.100,context:1.400 --pcb substitution:4.100,context:5.800 --score-bias 0 --realign 0 --realign-score-bias -0.2 --realign-max-seqs 2147483647 --corr-score-weight 0 --gap-open aa:11,nucl:5 --gap-extend aa:1,nucl:2 --zdrop 40 --alph-size aa:13,nucl:5 --kmer-per-seq 21 --spaced-kmer-mode 1 --kmer-per-seq-scale aa:0.000,nucl:0.200 --adjust-kmer-len 0 --mask 0 --mask-prob 0.9 --mask-lower-case 0 -k 0 --hash-shift 67 --split-memory-limit 0 --include-only-extendable 0 --ignore-multi-kmer 0 --rescore-mode 0 --filter-hits 0 --sort-results 0 --remove-tmp-files 1 --force-reuse 0 \n", + "\n", + "kmermatcher tmp/2979816542525769739/input tmp/2979816542525769739/clu_tmp/9750242695871741645/linclust/4027551054934845650/pref --sub-mat 'aa:blosum62.out,nucl:nucleotide.out' --alph-size aa:13,nucl:5 --min-seq-id 0.3 --kmer-per-seq 21 --spaced-kmer-mode 1 --kmer-per-seq-scale aa:0.000,nucl:0.200 --adjust-kmer-len 0 --mask 0 --mask-prob 0.9 --mask-lower-case 0 --cov-mode 1 -k 0 -c 0.8 --max-seq-len 65535 --hash-shift 67 --split-memory-limit 0 --include-only-extendable 0 --ignore-multi-kmer 0 --threads 64 --compressed 0 -v 3 \n", + "\n", + "kmermatcher tmp/2979816542525769739/input tmp/2979816542525769739/clu_tmp/9750242695871741645/linclust/4027551054934845650/pref --sub-mat 'aa:blosum62.out,nucl:nucleotide.out' --alph-size aa:13,nucl:5 --min-seq-id 0.3 --kmer-per-seq 21 --spaced-kmer-mode 1 --kmer-per-seq-scale aa:0.000,nucl:0.200 --adjust-kmer-len 0 --mask 0 --mask-prob 0.9 --mask-lower-case 0 --cov-mode 1 -k 0 -c 0.8 --max-seq-len 65535 --hash-shift 67 --split-memory-limit 0 --include-only-extendable 0 --ignore-multi-kmer 0 --threads 64 --compressed 0 -v 3 \n", + "\n", + "Database size: 5461 type: Aminoacid\n", + "Reduced amino acid alphabet: (A S T) (C) (D B N) (E Q Z) (F Y) (G) (H) (I V) (K R) (L J M) (P) (W) (X) \n", + "\n", + "Generate k-mers list for 1 split\n", + "[=================================================================] 5.46K 0s 7ms\n", + "Sort kmer 0h 0m 0s 2ms\n", + "Sort by rep. sequence 0h 0m 0s 2ms\n", + "Time for fill: 0h 0m 0s 0ms\n", + "Time for merging to pref: 0h 0m 0s 0ms\n", + "Time for processing: 0h 0m 0s 50ms\n", + "rescorediagonal tmp/2979816542525769739/input tmp/2979816542525769739/input tmp/2979816542525769739/clu_tmp/9750242695871741645/linclust/4027551054934845650/pref tmp/2979816542525769739/clu_tmp/9750242695871741645/linclust/4027551054934845650/pref_rescore1 --sub-mat 'aa:blosum62.out,nucl:nucleotide.out' --rescore-mode 0 --wrapped-scoring 0 --filter-hits 0 -e 0.001 -c 0.8 -a 0 --cov-mode 1 --min-seq-id 0.5 --min-aln-len 0 --seq-id-mode 0 --add-self-matches 0 --sort-results 0 --db-load-mode 0 --threads 64 --compressed 0 -v 3 \n", + "\n", + "[=================================================================] 5.46K 0s 3ms\n", + "Time for merging to pref_rescore1: 0h 0m 0s 3ms\n", + "Time for processing: 0h 0m 0s 126ms\n", + "clust tmp/2979816542525769739/input tmp/2979816542525769739/clu_tmp/9750242695871741645/linclust/4027551054934845650/pref_rescore1 tmp/2979816542525769739/clu_tmp/9750242695871741645/linclust/4027551054934845650/pre_clust --cluster-mode 3 --max-iterations 1000 --similarity-type 2 --threads 64 --compressed 0 -v 3 \n", + "\n", + "Clustering mode: Greedy Low Mem\n", + "Total time: 0h 0m 0s 10ms\n", + "\n", + "Size of the sequence database: 5461\n", + "Size of the alignment database: 5461\n", + "Number of clusters: 1679\n", + "\n", + "Writing results 0h 0m 0s 0ms\n", + "Time for merging to pre_clust: 0h 0m 0s 0ms\n", + "Time for processing: 0h 0m 0s 36ms\n", + "createsubdb tmp/2979816542525769739/clu_tmp/9750242695871741645/linclust/4027551054934845650/order_redundancy tmp/2979816542525769739/input tmp/2979816542525769739/clu_tmp/9750242695871741645/linclust/4027551054934845650/input_step_redundancy -v 3 --subdb-mode 1 \n", + "\n", + "Time for merging to input_step_redundancy: 0h 0m 0s 0ms\n", + "Time for processing: 0h 0m 0s 7ms\n", + "createsubdb tmp/2979816542525769739/clu_tmp/9750242695871741645/linclust/4027551054934845650/order_redundancy tmp/2979816542525769739/clu_tmp/9750242695871741645/linclust/4027551054934845650/pref tmp/2979816542525769739/clu_tmp/9750242695871741645/linclust/4027551054934845650/pref_filter1 -v 3 --subdb-mode 1 \n", + "\n", + "Time for merging to pref_filter1: 0h 0m 0s 0ms\n", + "Time for processing: 0h 0m 0s 5ms\n", + "filterdb tmp/2979816542525769739/clu_tmp/9750242695871741645/linclust/4027551054934845650/pref_filter1 tmp/2979816542525769739/clu_tmp/9750242695871741645/linclust/4027551054934845650/pref_filter2 --filter-file tmp/2979816542525769739/clu_tmp/9750242695871741645/linclust/4027551054934845650/order_redundancy --threads 64 --compressed 0 -v 3 \n", + "\n", + "Filtering using file(s)\n", + "[=================================================================] 1.68K 0s 3ms\n", + "Time for merging to pref_filter2: 0h 0m 0s 2ms\n", + "Time for processing: 0h 0m 0s 146ms\n", + "rescorediagonal tmp/2979816542525769739/clu_tmp/9750242695871741645/linclust/4027551054934845650/input_step_redundancy tmp/2979816542525769739/clu_tmp/9750242695871741645/linclust/4027551054934845650/input_step_redundancy tmp/2979816542525769739/clu_tmp/9750242695871741645/linclust/4027551054934845650/pref_filter2 tmp/2979816542525769739/clu_tmp/9750242695871741645/linclust/4027551054934845650/pref_rescore2 --sub-mat 'aa:blosum62.out,nucl:nucleotide.out' --rescore-mode 1 --wrapped-scoring 0 --filter-hits 1 -e 0.001 -c 0.8 -a 0 --cov-mode 1 --min-seq-id 0.3 --min-aln-len 0 --seq-id-mode 0 --add-self-matches 0 --sort-results 0 --db-load-mode 0 --threads 64 --compressed 0 -v 3 \n", + "\n", + "[=================================================================] 1.68K 0s 27ms\n", + "Time for merging to pref_rescore2: 0h 0m 0s 3ms\n", + "Time for processing: 0h 0m 0s 203ms\n", + "align tmp/2979816542525769739/clu_tmp/9750242695871741645/linclust/4027551054934845650/input_step_redundancy tmp/2979816542525769739/clu_tmp/9750242695871741645/linclust/4027551054934845650/input_step_redundancy tmp/2979816542525769739/clu_tmp/9750242695871741645/linclust/4027551054934845650/pref_rescore2 tmp/2979816542525769739/clu_tmp/9750242695871741645/linclust/4027551054934845650/aln --sub-mat 'aa:blosum62.out,nucl:nucleotide.out' -a 0 --alignment-mode 3 --alignment-output-mode 0 --wrapped-scoring 0 -e 0.001 --min-seq-id 0.3 --min-aln-len 0 --seq-id-mode 0 --alt-ali 0 -c 0.8 --cov-mode 1 --max-seq-len 65535 --comp-bias-corr 1 --comp-bias-corr-scale 1 --max-rejected 2147483647 --max-accept 2147483647 --add-self-matches 0 --db-load-mode 0 --pca substitution:1.100,context:1.400 --pcb substitution:4.100,context:5.800 --score-bias 0 --realign 0 --realign-score-bias -0.2 --realign-max-seqs 2147483647 --corr-score-weight 0 --gap-open aa:11,nucl:5 --gap-extend aa:1,nucl:2 --zdrop 40 --threads 64 --compressed 0 -v 3 \n", + "\n", + "Compute score, coverage and sequence identity\n", + "Query database size: 1679 type: Aminoacid\n", + "Target database size: 1679 type: Aminoacid\n", + "Calculation of alignments\n", + "[=================================================================] 1.68K 0s 20ms\n", + "Time for merging to aln: 0h 0m 0s 3ms\n", + "1788 alignments calculated\n", + "1743 sequence pairs passed the thresholds (0.974832 of overall calculated)\n", + "1.038118 hits per query sequence\n", + "Time for processing: 0h 0m 0s 200ms\n", + "clust tmp/2979816542525769739/clu_tmp/9750242695871741645/linclust/4027551054934845650/input_step_redundancy tmp/2979816542525769739/clu_tmp/9750242695871741645/linclust/4027551054934845650/aln tmp/2979816542525769739/clu_tmp/9750242695871741645/linclust/4027551054934845650/clust --cluster-mode 3 --max-iterations 1000 --similarity-type 2 --threads 64 --compressed 0 -v 3 \n", + "\n", + "Clustering mode: Greedy Low Mem\n", + "Total time: 0h 0m 0s 23ms\n", + "\n", + "Size of the sequence database: 1679\n", + "Size of the alignment database: 1679\n", + "Number of clusters: 1619\n", + "\n", + "Writing results 0h 0m 0s 0ms\n", + "Time for merging to clust: 0h 0m 0s 0ms\n", + "Time for processing: 0h 0m 0s 54ms\n", + "mergeclusters tmp/2979816542525769739/input tmp/2979816542525769739/clu_tmp/9750242695871741645/clu_redundancy tmp/2979816542525769739/clu_tmp/9750242695871741645/linclust/4027551054934845650/pre_clust tmp/2979816542525769739/clu_tmp/9750242695871741645/linclust/4027551054934845650/clust --threads 64 --compressed 0 -v 3 \n", + "\n", + "Clustering step 1\n", + "[=================================================================] 1.68K 0s 3ms\n", + "Clustering step 2\n", + "[=================================================================] 1.62K 0s 38ms\n", + "Write merged clustering\n", + "[=================================================================] 5.46K 0s 177ms\n", + "Time for merging to clu_redundancy: 0h 0m 0s 2ms\n", + "Time for processing: 0h 0m 0s 206ms\n", + "rmdb tmp/2979816542525769739/clu_tmp/9750242695871741645/linclust/4027551054934845650/pref_filter1 -v 3 \n", + "\n", + "Time for processing: 0h 0m 0s 0ms\n", + "rmdb tmp/2979816542525769739/clu_tmp/9750242695871741645/linclust/4027551054934845650/pref -v 3 \n", + "\n", + "Time for processing: 0h 0m 0s 0ms\n", + "rmdb tmp/2979816542525769739/clu_tmp/9750242695871741645/linclust/4027551054934845650/pref_rescore1 -v 3 \n", + "\n", + "Time for processing: 0h 0m 0s 1ms\n", + "rmdb tmp/2979816542525769739/clu_tmp/9750242695871741645/linclust/4027551054934845650/pre_clust -v 3 \n", + "\n", + "Time for processing: 0h 0m 0s 0ms\n", + "rmdb tmp/2979816542525769739/clu_tmp/9750242695871741645/linclust/4027551054934845650/input_step_redundancy -v 3 \n", + "\n", + "Time for processing: 0h 0m 0s 0ms\n", + "rmdb tmp/2979816542525769739/clu_tmp/9750242695871741645/linclust/4027551054934845650/input_step_redundancy_h -v 3 \n", + "\n", + "Time for processing: 0h 0m 0s 0ms\n", + "rmdb tmp/2979816542525769739/clu_tmp/9750242695871741645/linclust/4027551054934845650/pref_filter2 -v 3 \n", + "\n", + "Time for processing: 0h 0m 0s 1ms\n", + "rmdb tmp/2979816542525769739/clu_tmp/9750242695871741645/linclust/4027551054934845650/pref_rescore2 -v 3 \n", + "\n", + "Time for processing: 0h 0m 0s 1ms\n", + "rmdb tmp/2979816542525769739/clu_tmp/9750242695871741645/linclust/4027551054934845650/aln -v 3 \n", + "\n", + "Time for processing: 0h 0m 0s 1ms\n", + "rmdb tmp/2979816542525769739/clu_tmp/9750242695871741645/linclust/4027551054934845650/clust -v 3 \n", + "\n", + "Time for processing: 0h 0m 0s 0ms\n", + "createsubdb tmp/2979816542525769739/clu_tmp/9750242695871741645/clu_redundancy tmp/2979816542525769739/input tmp/2979816542525769739/clu_tmp/9750242695871741645/input_step_redundancy -v 3 --subdb-mode 1 \n", + "\n", + "Time for merging to input_step_redundancy: 0h 0m 0s 0ms\n", + "Time for processing: 0h 0m 0s 6ms\n", + "prefilter tmp/2979816542525769739/clu_tmp/9750242695871741645/input_step_redundancy tmp/2979816542525769739/clu_tmp/9750242695871741645/input_step_redundancy tmp/2979816542525769739/clu_tmp/9750242695871741645/pref_step0 --sub-mat 'aa:blosum62.out,nucl:nucleotide.out' --seed-sub-mat 'aa:VTML80.out,nucl:nucleotide.out' -s 1 -k 0 --k-score seq:2147483647,prof:2147483647 --alph-size aa:21,nucl:5 --max-seq-len 65535 --max-seqs 20 --split 0 --split-mode 2 --split-memory-limit 0 -c 0.8 --cov-mode 1 --comp-bias-corr 0 --comp-bias-corr-scale 1 --diag-score 0 --exact-kmer-matching 0 --mask 1 --mask-prob 0.9 --mask-lower-case 0 --min-ungapped-score 0 --add-self-matches 0 --spaced-kmer-mode 1 --db-load-mode 0 --pca substitution:1.100,context:1.400 --pcb substitution:4.100,context:5.800 --threads 64 --compressed 0 -v 3 \n", + "\n", + "Query database size: 1619 type: Aminoacid\n", + "Estimated memory consumption: 984M\n", + "Target database size: 1619 type: Aminoacid\n", + "Index table k-mer threshold: 154 at k-mer size 6 \n", + "Index table: counting k-mers\n", + "[=================================================================] 1.62K 0s 24ms\n", + "Index table: Masked residues: 5374\n", + "Index table: fill\n", + "[=================================================================] 1.62K 0s 12ms\n", + "Index statistics\n", + "Entries: 168376\n", + "DB size: 489 MB\n", + "Avg k-mer size: 0.002631\n", + "Top 10 k-mers\n", + " SGVRHM\t56\n", + " DLTNFQ\t24\n", + " SSRNFQ\t12\n", + " GLPGMT\t10\n", + " GGDCDS\t7\n", + " SCGSPL\t5\n", + " ENYQAM\t5\n", + " RELFHM\t5\n", + " GLPGMM\t5\n", + " GLPGMS\t5\n", + "Time for index table init: 0h 0m 0s 411ms\n", + "Process prefiltering step 1 of 1\n", + "\n", + "k-mer similarity threshold: 154\n", + "Starting prefiltering scores calculation (step 1 of 1)\n", + "Query db start 1 to 1619\n", + "Target db start 1 to 1619\n", + "[=================================================================] 1.62K 0s 6ms\n", + "\n", + "2.180235 k-mers per position\n", + "111 DB matches per sequence\n", + "0 overflows\n", + "0 queries produce too many hits (truncated result)\n", + "2 sequences passed prefiltering per query sequence\n", + "1 median result list length\n", + "0 sequences with 0 size result lists\n", + "Time for merging to pref_step0: 0h 0m 0s 3ms\n", + "Time for processing: 0h 0m 0s 720ms\n", + "align tmp/2979816542525769739/clu_tmp/9750242695871741645/input_step_redundancy tmp/2979816542525769739/clu_tmp/9750242695871741645/input_step_redundancy tmp/2979816542525769739/clu_tmp/9750242695871741645/pref_step0 tmp/2979816542525769739/clu_tmp/9750242695871741645/aln_step0 --sub-mat 'aa:blosum62.out,nucl:nucleotide.out' -a 0 --alignment-mode 3 --alignment-output-mode 0 --wrapped-scoring 0 -e 0.001 --min-seq-id 0.3 --min-aln-len 0 --seq-id-mode 0 --alt-ali 0 -c 0.8 --cov-mode 1 --max-seq-len 65535 --comp-bias-corr 0 --comp-bias-corr-scale 1 --max-rejected 2147483647 --max-accept 2147483647 --add-self-matches 0 --db-load-mode 0 --pca substitution:1.100,context:1.400 --pcb substitution:4.100,context:5.800 --score-bias 0 --realign 0 --realign-score-bias -0.2 --realign-max-seqs 2147483647 --corr-score-weight 0 --gap-open aa:11,nucl:5 --gap-extend aa:1,nucl:2 --zdrop 40 --threads 64 --compressed 0 -v 3 \n", + "\n", + "Compute score, coverage and sequence identity\n", + "Query database size: 1619 type: Aminoacid\n", + "Target database size: 1619 type: Aminoacid\n", + "Calculation of alignments\n", + "[=================================================================] 1.62K 0s 36ms\n", + "Time for merging to aln_step0: 0h 0m 0s 3ms\n", + "3245 alignments calculated\n", + "2026 sequence pairs passed the thresholds (0.624345 of overall calculated)\n", + "1.251390 hits per query sequence\n", + "Time for processing: 0h 0m 0s 159ms\n", + "clust tmp/2979816542525769739/clu_tmp/9750242695871741645/input_step_redundancy tmp/2979816542525769739/clu_tmp/9750242695871741645/aln_step0 tmp/2979816542525769739/clu_tmp/9750242695871741645/clu_step0 --cluster-mode 3 --max-iterations 1000 --similarity-type 2 --threads 64 --compressed 0 -v 3 \n", + "\n", + "Clustering mode: Greedy Low Mem\n", + "Total time: 0h 0m 0s 11ms\n", + "\n", + "Size of the sequence database: 1619\n", + "Size of the alignment database: 1619\n", + "Number of clusters: 1483\n", + "\n", + "Writing results 0h 0m 0s 0ms\n", + "Time for merging to clu_step0: 0h 0m 0s 0ms\n", + "Time for processing: 0h 0m 0s 31ms\n", + "createsubdb tmp/2979816542525769739/clu_tmp/9750242695871741645/clu_step0 tmp/2979816542525769739/clu_tmp/9750242695871741645/input_step_redundancy tmp/2979816542525769739/clu_tmp/9750242695871741645/input_step1 -v 3 --subdb-mode 1 \n", + "\n", + "Time for merging to input_step1: 0h 0m 0s 0ms\n", + "Time for processing: 0h 0m 0s 2ms\n", + "prefilter tmp/2979816542525769739/clu_tmp/9750242695871741645/input_step1 tmp/2979816542525769739/clu_tmp/9750242695871741645/input_step1 tmp/2979816542525769739/clu_tmp/9750242695871741645/pref_step1 --sub-mat 'aa:blosum62.out,nucl:nucleotide.out' --seed-sub-mat 'aa:VTML80.out,nucl:nucleotide.out' -s 3 -k 0 --k-score seq:2147483647,prof:2147483647 --alph-size aa:21,nucl:5 --max-seq-len 65535 --max-seqs 20 --split 0 --split-mode 2 --split-memory-limit 0 -c 0.8 --cov-mode 1 --comp-bias-corr 1 --comp-bias-corr-scale 1 --diag-score 1 --exact-kmer-matching 0 --mask 1 --mask-prob 0.9 --mask-lower-case 0 --min-ungapped-score 15 --add-self-matches 0 --spaced-kmer-mode 1 --db-load-mode 0 --pca substitution:1.100,context:1.400 --pcb substitution:4.100,context:5.800 --threads 64 --compressed 0 -v 3 \n", + "\n", + "Query database size: 1483 type: Aminoacid\n", + "Estimated memory consumption: 984M\n", + "Target database size: 1483 type: Aminoacid\n", + "Index table k-mer threshold: 136 at k-mer size 6 \n", + "Index table: counting k-mers\n", + "[=================================================================] 1.48K 0s 19ms\n", + "Index table: Masked residues: 4877\n", + "Index table: fill\n", + "[=================================================================] 1.48K 0s 8ms\n", + "Index statistics\n", + "Entries: 300450\n", + "DB size: 490 MB\n", + "Avg k-mer size: 0.004695\n", + "Top 10 k-mers\n", + " SSLPSH\t55\n", + " SGVRHM\t51\n", + " GVLTLY\t24\n", + " LGELQS\t23\n", + " SMGQGR\t9\n", + " GLPGMT\t9\n", + " IHDKNI\t5\n", + " SASPEK\t5\n", + " ASSPEK\t5\n", + " ENYQAM\t5\n", + "Time for index table init: 0h 0m 0s 373ms\n", + "Process prefiltering step 1 of 1\n", + "\n", + "k-mer similarity threshold: 136\n", + "Starting prefiltering scores calculation (step 1 of 1)\n", + "Query db start 1 to 1483\n", + "Target db start 1 to 1483\n", + "[=================================================================] 1.48K 0s 19ms\n", + "\n", + "24.103790 k-mers per position\n", + "219 DB matches per sequence\n", + "0 overflows\n", + "0 queries produce too many hits (truncated result)\n", + "2 sequences passed prefiltering per query sequence\n", + "1 median result list length\n", + "0 sequences with 0 size result lists\n", + "Time for merging to pref_step1: 0h 0m 0s 3ms\n", + "Time for processing: 0h 0m 0s 717ms\n", + "align tmp/2979816542525769739/clu_tmp/9750242695871741645/input_step1 tmp/2979816542525769739/clu_tmp/9750242695871741645/input_step1 tmp/2979816542525769739/clu_tmp/9750242695871741645/pref_step1 tmp/2979816542525769739/clu_tmp/9750242695871741645/aln_step1 --sub-mat 'aa:blosum62.out,nucl:nucleotide.out' -a 0 --alignment-mode 3 --alignment-output-mode 0 --wrapped-scoring 0 -e 0.001 --min-seq-id 0.3 --min-aln-len 0 --seq-id-mode 0 --alt-ali 0 -c 0.8 --cov-mode 1 --max-seq-len 65535 --comp-bias-corr 1 --comp-bias-corr-scale 1 --max-rejected 2147483647 --max-accept 2147483647 --add-self-matches 0 --db-load-mode 0 --pca substitution:1.100,context:1.400 --pcb substitution:4.100,context:5.800 --score-bias 0 --realign 0 --realign-score-bias -0.2 --realign-max-seqs 2147483647 --corr-score-weight 0 --gap-open aa:11,nucl:5 --gap-extend aa:1,nucl:2 --zdrop 40 --threads 64 --compressed 0 -v 3 \n", + "\n", + "Compute score, coverage and sequence identity\n", + "Query database size: 1483 type: Aminoacid\n", + "Target database size: 1483 type: Aminoacid\n", + "Calculation of alignments\n", + "[=================================================================] 1.48K 0s 20ms\n", + "Time for merging to aln_step1: 0h 0m 0s 3ms\n", + "3282 alignments calculated\n", + "1688 sequence pairs passed the thresholds (0.514321 of overall calculated)\n", + "1.138233 hits per query sequence\n", + "Time for processing: 0h 0m 0s 102ms\n", + "clust tmp/2979816542525769739/clu_tmp/9750242695871741645/input_step1 tmp/2979816542525769739/clu_tmp/9750242695871741645/aln_step1 tmp/2979816542525769739/clu_tmp/9750242695871741645/clu_step1 --cluster-mode 3 --max-iterations 1000 --similarity-type 2 --threads 64 --compressed 0 -v 3 \n", + "\n", + "Clustering mode: Greedy Low Mem\n", + "Total time: 0h 0m 0s 50ms\n", + "\n", + "Size of the sequence database: 1483\n", + "Size of the alignment database: 1483\n", + "Number of clusters: 1396\n", + "\n", + "Writing results 0h 0m 0s 0ms\n", + "Time for merging to clu_step1: 0h 0m 0s 0ms\n", + "Time for processing: 0h 0m 0s 68ms\n", + "createsubdb tmp/2979816542525769739/clu_tmp/9750242695871741645/clu_step1 tmp/2979816542525769739/clu_tmp/9750242695871741645/input_step1 tmp/2979816542525769739/clu_tmp/9750242695871741645/input_step2 -v 3 --subdb-mode 1 \n", + "\n", + "Time for merging to input_step2: 0h 0m 0s 0ms\n", + "Time for processing: 0h 0m 0s 13ms\n", + "prefilter tmp/2979816542525769739/clu_tmp/9750242695871741645/input_step2 tmp/2979816542525769739/clu_tmp/9750242695871741645/input_step2 tmp/2979816542525769739/clu_tmp/9750242695871741645/pref_step2 --sub-mat 'aa:blosum62.out,nucl:nucleotide.out' --seed-sub-mat 'aa:VTML80.out,nucl:nucleotide.out' -s 5 -k 0 --k-score seq:2147483647,prof:2147483647 --alph-size aa:21,nucl:5 --max-seq-len 65535 --max-seqs 20 --split 0 --split-mode 2 --split-memory-limit 0 -c 0.8 --cov-mode 1 --comp-bias-corr 1 --comp-bias-corr-scale 1 --diag-score 1 --exact-kmer-matching 0 --mask 1 --mask-prob 0.9 --mask-lower-case 0 --min-ungapped-score 15 --add-self-matches 0 --spaced-kmer-mode 1 --db-load-mode 0 --pca substitution:1.100,context:1.400 --pcb substitution:4.100,context:5.800 --threads 64 --compressed 0 -v 3 \n", + "\n", + "Query database size: 1396 type: Aminoacid\n", + "Estimated memory consumption: 983M\n", + "Target database size: 1396 type: Aminoacid\n", + "Index table k-mer threshold: 118 at k-mer size 6 \n", + "Index table: counting k-mers\n", + "[=================================================================] 1.40K 0s 31ms\n", + "Index table: Masked residues: 4780\n", + "Index table: fill\n", + "[=================================================================] 1.40K 0s 6ms\n", + "Index statistics\n", + "Entries: 295758\n", + "DB size: 489 MB\n", + "Avg k-mer size: 0.004621\n", + "Top 10 k-mers\n", + " SSLPSH\t55\n", + " SGVRHM\t51\n", + " SSVLEN\t24\n", + " GVLTLY\t24\n", + " LGELQS\t23\n", + " GLPGMT\t9\n", + " SASPEK\t5\n", + " ASSPEK\t5\n", + " ENYQAM\t5\n", + " RELFHM\t5\n", + "Time for index table init: 0h 0m 0s 352ms\n", + "Process prefiltering step 1 of 1\n", + "\n", + "k-mer similarity threshold: 118\n", + "Starting prefiltering scores calculation (step 1 of 1)\n", + "Query db start 1 to 1396\n", + "Target db start 1 to 1396\n", + "[=================================================================] 1.40K 0s 88ms\n", + "\n", + "181.906698 k-mers per position\n", + "395 DB matches per sequence\n", + "0 overflows\n", + "0 queries produce too many hits (truncated result)\n", + "3 sequences passed prefiltering per query sequence\n", + "2 median result list length\n", + "0 sequences with 0 size result lists\n", + "Time for merging to pref_step2: 0h 0m 0s 4ms\n", + "Time for processing: 0h 0m 0s 781ms\n", + "align tmp/2979816542525769739/clu_tmp/9750242695871741645/input_step2 tmp/2979816542525769739/clu_tmp/9750242695871741645/input_step2 tmp/2979816542525769739/clu_tmp/9750242695871741645/pref_step2 tmp/2979816542525769739/clu_tmp/9750242695871741645/aln_step2 --sub-mat 'aa:blosum62.out,nucl:nucleotide.out' -a 0 --alignment-mode 3 --alignment-output-mode 0 --wrapped-scoring 0 -e 0.001 --min-seq-id 0.3 --min-aln-len 0 --seq-id-mode 0 --alt-ali 0 -c 0.8 --cov-mode 1 --max-seq-len 65535 --comp-bias-corr 1 --comp-bias-corr-scale 1 --max-rejected 2147483647 --max-accept 2147483647 --add-self-matches 0 --db-load-mode 0 --pca substitution:1.100,context:1.400 --pcb substitution:4.100,context:5.800 --score-bias 0 --realign 0 --realign-score-bias -0.2 --realign-max-seqs 2147483647 --corr-score-weight 0 --gap-open aa:11,nucl:5 --gap-extend aa:1,nucl:2 --zdrop 40 --threads 64 --compressed 0 -v 3 \n", + "\n", + "Compute score, coverage and sequence identity\n", + "Query database size: 1396 type: Aminoacid\n", + "Target database size: 1396 type: Aminoacid\n", + "Calculation of alignments\n", + "[=================================================================] 1.40K 0s 33ms\n", + "Time for merging to aln_step2: 0h 0m 0s 3ms\n", + "4453 alignments calculated\n", + "1490 sequence pairs passed the thresholds (0.334606 of overall calculated)\n", + "1.067335 hits per query sequence\n", + "Time for processing: 0h 0m 0s 158ms\n", + "clust tmp/2979816542525769739/clu_tmp/9750242695871741645/input_step2 tmp/2979816542525769739/clu_tmp/9750242695871741645/aln_step2 tmp/2979816542525769739/clu_tmp/9750242695871741645/clu_step2 --cluster-mode 3 --max-iterations 1000 --similarity-type 2 --threads 64 --compressed 0 -v 3 \n", + "\n", + "Clustering mode: Greedy Low Mem\n", + "Total time: 0h 0m 0s 11ms\n", + "\n", + "Size of the sequence database: 1396\n", + "Size of the alignment database: 1396\n", + "Number of clusters: 1346\n", + "\n", + "Writing results 0h 0m 0s 0ms\n", + "Time for merging to clu_step2: 0h 0m 0s 0ms\n", + "Time for processing: 0h 0m 0s 64ms\n", + "mergeclusters tmp/2979816542525769739/input tmp/2979816542525769739/clu tmp/2979816542525769739/clu_tmp/9750242695871741645/clu_redundancy tmp/2979816542525769739/clu_tmp/9750242695871741645/clu_step0 tmp/2979816542525769739/clu_tmp/9750242695871741645/clu_step1 tmp/2979816542525769739/clu_tmp/9750242695871741645/clu_step2 --threads 64 --compressed 0 -v 3 \n", + "\n", + "Clustering step 1\n", + "[=================================================================] 1.62K 0s 27ms\n", + "Clustering step 2\n", + "[=================================================================] 1.48K 0s 64ms\n", + "Clustering step 3\n", + "[=================================================================] 1.40K 0s 76ms\n", + "Clustering step 4\n", + "[=================================================================] 1.35K 0s 77ms\n", + "Write merged clustering\n", + "[=================================================================] 5.46K 0s 224ms\n", + "Time for merging to clu: 0h 0m 0s 1ms\n", + "Time for processing: 0h 0m 0s 230ms\n", + "rmdb tmp/2979816542525769739/clu_tmp/9750242695871741645/clu_redundancy -v 3 \n", + "\n", + "Time for processing: 0h 0m 0s 1ms\n", + "rmdb tmp/2979816542525769739/clu_tmp/9750242695871741645/input_step_redundancy -v 3 \n", + "\n", + "Time for processing: 0h 0m 0s 0ms\n", + "rmdb tmp/2979816542525769739/clu_tmp/9750242695871741645/input_step_redundancy_h -v 3 \n", + "\n", + "Time for processing: 0h 0m 0s 0ms\n", + "rmdb tmp/2979816542525769739/clu_tmp/9750242695871741645/pref_step0 -v 3 \n", + "\n", + "Time for processing: 0h 0m 0s 1ms\n", + "rmdb tmp/2979816542525769739/clu_tmp/9750242695871741645/aln_step0 -v 3 \n", + "\n", + "Time for processing: 0h 0m 0s 1ms\n", + "rmdb tmp/2979816542525769739/clu_tmp/9750242695871741645/clu_step0 -v 3 \n", + "\n", + "Time for processing: 0h 0m 0s 0ms\n", + "rmdb tmp/2979816542525769739/clu_tmp/9750242695871741645/pref_step1 -v 3 \n", + "\n", + "Time for processing: 0h 0m 0s 1ms\n", + "rmdb tmp/2979816542525769739/clu_tmp/9750242695871741645/aln_step1 -v 3 \n", + "\n", + "Time for processing: 0h 0m 0s 1ms\n", + "rmdb tmp/2979816542525769739/clu_tmp/9750242695871741645/clu_step1 -v 3 \n", + "\n", + "Time for processing: 0h 0m 0s 0ms\n", + "rmdb tmp/2979816542525769739/clu_tmp/9750242695871741645/pref_step2 -v 3 \n", + "\n", + "Time for processing: 0h 0m 0s 1ms\n", + "rmdb tmp/2979816542525769739/clu_tmp/9750242695871741645/aln_step2 -v 3 \n", + "\n", + "Time for processing: 0h 0m 0s 1ms\n", + "rmdb tmp/2979816542525769739/clu_tmp/9750242695871741645/clu_step2 -v 3 \n", + "\n", + "Time for processing: 0h 0m 0s 0ms\n", + "rmdb tmp/2979816542525769739/clu_tmp/9750242695871741645/input_step1 -v 3 \n", + "\n", + "Time for processing: 0h 0m 0s 0ms\n", + "rmdb tmp/2979816542525769739/clu_tmp/9750242695871741645/input_step1_h -v 3 \n", + "\n", + "Time for processing: 0h 0m 0s 0ms\n", + "rmdb tmp/2979816542525769739/clu_tmp/9750242695871741645/input_step2 -v 3 \n", + "\n", + "Time for processing: 0h 0m 0s 0ms\n", + "rmdb tmp/2979816542525769739/clu_tmp/9750242695871741645/input_step2_h -v 3 \n", + "\n", + "Time for processing: 0h 0m 0s 0ms\n", + "createtsv tmp/2979816542525769739/input tmp/2979816542525769739/input tmp/2979816542525769739/clu tmp/2979816542525769739/cluster.tsv --threads 64 -v 3 \n", + "\n", + "Time for merging to cluster.tsv: 0h 0m 0s 2ms\n", + "Time for processing: 0h 0m 0s 108ms\n", + "result2repseq tmp/2979816542525769739/input tmp/2979816542525769739/clu tmp/2979816542525769739/clu_rep --db-load-mode 0 --compressed 0 --threads 64 -v 3 \n", + "\n", + "[=================================================================] 1.35K 0s 11ms\n", + "Time for merging to clu_rep: 0h 0m 0s 26ms\n", + "Time for processing: 0h 0m 0s 137ms\n", + "result2flat tmp/2979816542525769739/input tmp/2979816542525769739/input tmp/2979816542525769739/clu_rep tmp/2979816542525769739/rep_seq.fasta --use-fasta-header -v 3 \n", + "\n", + "Time for processing: 0h 0m 0s 6ms\n", + "createseqfiledb tmp/2979816542525769739/input tmp/2979816542525769739/clu tmp/2979816542525769739/clu_seqs --threads 64 -v 3 \n", + "\n", + "[=================================================================] 1.35K 0s 2ms\n", + "Time for merging to clu_seqs: 0h 0m 0s 7ms\n", + "Time for processing: 0h 0m 0s 145ms\n", + "result2flat tmp/2979816542525769739/input tmp/2979816542525769739/input tmp/2979816542525769739/clu_seqs tmp/2979816542525769739/all_seqs.fasta -v 3 \n", + "\n", + "Time for processing: 0h 0m 0s 21ms\n", + "rmdb tmp/2979816542525769739/input -v 3 \n", + "\n", + "Time for processing: 0h 0m 0s 0ms\n", + "rmdb tmp/2979816542525769739/input_h -v 3 \n", + "\n", + "Time for processing: 0h 0m 0s 0ms\n", + "rmdb tmp/2979816542525769739/clu_seqs -v 3 \n", + "\n", + "Time for processing: 0h 0m 0s 1ms\n", + "rmdb 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[03/30/23 20:28:29] INFO     Done clustering!                                                      pdb_data.py:1283\n",
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                    INFO     Proportionally-derived dataset splits of sizes: 1078 134 134          pdb_data.py:1114\n",
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                    INFO     Done splitting clusters                                               pdb_data.py:1196\n",
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[03/30/23 20:42:36] INFO     Randomly splitting clusters into ratios: 0.8 0.1 0.1...               pdb_data.py:1187\n",
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                    INFO     Proportionally-derived dataset splits of sizes: 1078 134 134          pdb_data.py:1114\n",
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                    INFO     Done splitting clusters                                               pdb_data.py:1196\n",
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idpdbchainlengthmolecule_typenamesequencesplitn_chainsligandssourceresolutiondeposition_dateexperiment_typepdb_file_available
2792584pqa_A4pqaA381proteinSuccinyl-diaminopimelate desuccinylaseMTETQSLELAKELISRPSVTPDDRDCQKLLAERLHKIGFAAEELHF...N/A1[SO4, X8Z, ZN]Neisseria meningitidis1.7802014-03-01diffractionTrue
4869466hpf_A6hpfA312proteinendo-b-mannanaseAPSTTPVNEKATDAAKNLLSYLVEQAANGVTLSGQQDLESAQWVSD...N/A1[ACY, BMA, CL, GLA, MAN, NAG, SO4]Yunnania penicillata1.3602018-09-20diffractionTrue
931962hm7_A2hm7A310proteinCarboxylesteraseMPLDPVIQQVLDQLNRMPAPDYKHLSAQQFRSQQSLFPPVKKEPVA...N/A1[SO4]Alicyclobacillus acidocaldarius2.0002006-07-11diffractionTrue
2099773u62_A3u62A253proteinShikimate dehydrogenaseMKFCIIGYPVRHSISPRLYNEYFKRAGMNHSYGMEEIPPESFDTEI...N/A1[SO4]Thermotoga maritima1.4502011-10-12diffractionTrue
754532b1y_A2b1yA104proteinhypothetical protein Atu1913MARPNFRYTHYDLKELRAGTTLEISLSSVNNVRLMTGANFQRFTEL...N/A1[SO4]Agrobacterium tumefaciens str.1.8002005-09-16diffractionTrue
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5103886mgc_A6mgcA361proteinCapsule polysaccharide export protein KpsCMGIGIYSPGIWRIPHLEKFLAQPCQKLSLLRPVPQEVNAIAVWGHR...N/A1[C5P, CL, SO4]Escherichia coli O1:K1 / APEC1.3502018-09-13diffractionTrue
7721928dv0_A8dv0A199proteinDephospho-CoA kinaseMAHHHHHHMLAIGITGSYASGKTFILDYLAEKGYKTFCADRCIKEL...N/A1[EDO, SO4]Rickettsia felis URRWXCal21.4002022-07-27diffractionTrue
4712696evl_A6evlA102proteinProlyl 4-hydroxylase subunit alpha-2MHHHHHHMLSVDDCFGMGRSAYNEGDYYHTVLWMEQVLKQLDAGEE...N/A1[DMS, SO4]Homo sapiens1.8702017-11-02diffractionTrue
1517703exq_A3exqA161proteinNUDIX family hydrolaseMSLTRTQPVELVTMVMVTDPETQRVLVEDKVNVPWKAGHSFPGGHV...N/A1[SO4]Lactobacillus brevis ATCC 3672.0002008-10-16diffractionTrue
4326675wl5_A5wl5A223proteinEngineered Chalcone Isomerase ancR5SHGMAVTKVTVDGIEFPPTITPPGSSKSLTLLGAGVRGIEIEAIQI...N/A1[CL, SO4]unidentified1.5132017-07-25diffractionTrue
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1078 rows × 15 columns

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" + ], + "text/plain": [ + " id pdb chain length molecule_type \\\n", + "279258 4pqa_A 4pqa A 381 protein \n", + "486946 6hpf_A 6hpf A 312 protein \n", + "93196 2hm7_A 2hm7 A 310 protein \n", + "209977 3u62_A 3u62 A 253 protein \n", + "75453 2b1y_A 2b1y A 104 protein \n", + "... ... ... ... ... ... \n", + "510388 6mgc_A 6mgc A 361 protein \n", + "772192 8dv0_A 8dv0 A 199 protein \n", + "471269 6evl_A 6evl A 102 protein \n", + "151770 3exq_A 3exq A 161 protein \n", + "432667 5wl5_A 5wl5 A 223 protein \n", + "\n", + " name \\\n", + "279258 Succinyl-diaminopimelate desuccinylase \n", + "486946 endo-b-mannanase \n", + "93196 Carboxylesterase \n", + "209977 Shikimate dehydrogenase \n", + "75453 hypothetical protein Atu1913 \n", + "... ... \n", + "510388 Capsule polysaccharide export protein KpsC \n", + "772192 Dephospho-CoA kinase \n", + "471269 Prolyl 4-hydroxylase subunit alpha-2 \n", + "151770 NUDIX family hydrolase \n", + "432667 Engineered Chalcone Isomerase ancR5 \n", + "\n", + " sequence split n_chains \\\n", + "279258 MTETQSLELAKELISRPSVTPDDRDCQKLLAERLHKIGFAAEELHF... N/A 1 \n", + "486946 APSTTPVNEKATDAAKNLLSYLVEQAANGVTLSGQQDLESAQWVSD... N/A 1 \n", + "93196 MPLDPVIQQVLDQLNRMPAPDYKHLSAQQFRSQQSLFPPVKKEPVA... N/A 1 \n", + "209977 MKFCIIGYPVRHSISPRLYNEYFKRAGMNHSYGMEEIPPESFDTEI... N/A 1 \n", + "75453 MARPNFRYTHYDLKELRAGTTLEISLSSVNNVRLMTGANFQRFTEL... N/A 1 \n", + "... ... ... ... \n", + "510388 MGIGIYSPGIWRIPHLEKFLAQPCQKLSLLRPVPQEVNAIAVWGHR... N/A 1 \n", + "772192 MAHHHHHHMLAIGITGSYASGKTFILDYLAEKGYKTFCADRCIKEL... N/A 1 \n", + "471269 MHHHHHHMLSVDDCFGMGRSAYNEGDYYHTVLWMEQVLKQLDAGEE... N/A 1 \n", + "151770 MSLTRTQPVELVTMVMVTDPETQRVLVEDKVNVPWKAGHSFPGGHV... N/A 1 \n", + "432667 SHGMAVTKVTVDGIEFPPTITPPGSSKSLTLLGAGVRGIEIEAIQI... N/A 1 \n", + "\n", + " ligands source \\\n", + "279258 [SO4, X8Z, ZN] Neisseria meningitidis \n", + "486946 [ACY, BMA, CL, GLA, MAN, NAG, SO4] Yunnania penicillata \n", + "93196 [SO4] Alicyclobacillus acidocaldarius \n", + "209977 [SO4] Thermotoga maritima \n", + "75453 [SO4] Agrobacterium tumefaciens str. \n", + "... ... ... \n", + "510388 [C5P, CL, SO4] Escherichia coli O1:K1 / APEC \n", + "772192 [EDO, SO4] Rickettsia felis URRWXCal2 \n", + "471269 [DMS, SO4] Homo sapiens \n", + "151770 [SO4] Lactobacillus brevis ATCC 367 \n", + "432667 [CL, SO4] unidentified \n", + "\n", + " resolution deposition_date experiment_type pdb_file_available \n", + "279258 1.780 2014-03-01 diffraction True \n", + "486946 1.360 2018-09-20 diffraction True \n", + "93196 2.000 2006-07-11 diffraction True \n", + "209977 1.450 2011-10-12 diffraction True \n", + "75453 1.800 2005-09-16 diffraction True \n", + "... ... ... ... ... \n", + "510388 1.350 2018-09-13 diffraction True \n", + "772192 1.400 2022-07-27 diffraction True \n", + "471269 1.870 2017-11-02 diffraction True \n", + "151770 2.000 2008-10-16 diffraction True \n", + "432667 1.513 2017-07-25 diffraction True \n", + "\n", + "[1078 rows x 15 columns]" + ] + }, + "execution_count": 18, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "splits[\"train\"]" + ] + }, + { + "cell_type": "code", + "execution_count": 19, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
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idpdbchainlengthmolecule_typenamesequencesplitn_chainsligandssourceresolutiondeposition_dateexperiment_typepdb_file_available
1318772z0z_A2z0zA194proteinPutative uncharacterized protein TTHA1799MWAFPERFEGRHVRLEPLALAHLPAFLRHYDPEVYRFLSRAPVAPT...N/A1[SO4]Thermus thermophilus2.0002007-05-07diffractionTrue
432041py0_A1py0A125proteinPseudoazurinASENIEVHMLNKGAEGAMVFEPAYIKANPGDTVTFIPVDKGHNVES...N/A1[SO4, Y1, YMA, ZN]Alcaligenes faecalis2.0002003-07-07diffractionTrue
49611bx0_A1bx0A314proteinPROTEIN (FERREDOXIN:NADP+ OXIDOREDUCTASE)QIASDVEAPPPAPAKVEKHSKKMEEGITVNKFKPKTPYVGRCLLNT...N/A1[FAD, PO4, SO4]Spinacia oleracea1.9001998-10-10diffractionTrue
4366955xj5_A5xj5A201proteinGlycerol-3-phosphate acyltransferaseMGSALFLVIFAYLLGSITFGEVIAKLKGVDLRNVGSGNVGATNVTR...N/A1[78M, FME, PGE, SO4]Aquifex aeolicus1.4812017-04-30diffractionTrue
1598853hbm_A3hbmA282proteinUDP-sugar hydrolaseMKVLFRSDSSSQIGFGHIKRDLVLAKQYSDVSFACLPLEGSLIDEI...N/A1[SO4]Campylobacter jejuni subsp. jejuni1.8002009-05-04diffractionTrue
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4220665uqj_A5uqjA221proteinU6 snRNA phosphodiesteraseGMSRFWRSFTYFEWRPTPAIHRQLQKIICKYKETFMKQEYTNPYQL...N/A1[ACT, GOL, SO4]Saccharomyces cerevisiae1.8002017-02-08diffractionTrue
1584143gy9_A3gy9A150proteinGCN5-related N-acetyltransferaseGMDVTIERVNDFDGYNWLPLLAKSSQEGFQLVERMLRNRREESFQE...N/A1[COA, GOL, SO4]Exiguobacterium sibiricum 255-151.5202009-04-03diffractionTrue
5404846qu6_A6qu6A212proteinFiberMRGSHHHHHHGSGDLVAWNKKDDRRTLWTTPDTSPNCKMSTEKDSK...N/A1[EDO, PEG, SIA, SLB, SO4]Human adenovirus 261.0302019-02-26diffractionTrue
2318314cg3_A4cg3A313proteinCUTINASEMKYLLPTAAAGLLLLAAQPAMAMDIGINSDPANPYERGPNPTDALL...N/A1[SO4]THERMOBIFIDA FUSCA1.5502013-11-20diffractionTrue
6103787a1h_A7a1hA64proteinSubtilisin-chymotrypsin inhibitor-2AMKTEWPELVGKSVEEAKKVILQDKPEAQIIVLPVGTIVTMEYRIDR...N/A1[SO4]Hordeum vulgare1.9002020-08-13diffractionTrue
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134 rows × 15 columns

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" + ], + "text/plain": [ + " id pdb chain length molecule_type \\\n", + "131877 2z0z_A 2z0z A 194 protein \n", + "43204 1py0_A 1py0 A 125 protein \n", + "4961 1bx0_A 1bx0 A 314 protein \n", + "436695 5xj5_A 5xj5 A 201 protein \n", + "159885 3hbm_A 3hbm A 282 protein \n", + "... ... ... ... ... ... \n", + "422066 5uqj_A 5uqj A 221 protein \n", + "158414 3gy9_A 3gy9 A 150 protein \n", + "540484 6qu6_A 6qu6 A 212 protein \n", + "231831 4cg3_A 4cg3 A 313 protein \n", + "610378 7a1h_A 7a1h A 64 protein \n", + "\n", + " name \\\n", + "131877 Putative uncharacterized protein TTHA1799 \n", + "43204 Pseudoazurin \n", + "4961 PROTEIN (FERREDOXIN:NADP+ OXIDOREDUCTASE) \n", + "436695 Glycerol-3-phosphate acyltransferase \n", + "159885 UDP-sugar hydrolase \n", + "... ... \n", + "422066 U6 snRNA phosphodiesterase \n", + "158414 GCN5-related N-acetyltransferase \n", + "540484 Fiber \n", + "231831 CUTINASE \n", + "610378 Subtilisin-chymotrypsin inhibitor-2A \n", + "\n", + " sequence split n_chains \\\n", + "131877 MWAFPERFEGRHVRLEPLALAHLPAFLRHYDPEVYRFLSRAPVAPT... N/A 1 \n", + "43204 ASENIEVHMLNKGAEGAMVFEPAYIKANPGDTVTFIPVDKGHNVES... N/A 1 \n", + "4961 QIASDVEAPPPAPAKVEKHSKKMEEGITVNKFKPKTPYVGRCLLNT... N/A 1 \n", + "436695 MGSALFLVIFAYLLGSITFGEVIAKLKGVDLRNVGSGNVGATNVTR... N/A 1 \n", + "159885 MKVLFRSDSSSQIGFGHIKRDLVLAKQYSDVSFACLPLEGSLIDEI... N/A 1 \n", + "... ... ... ... \n", + "422066 GMSRFWRSFTYFEWRPTPAIHRQLQKIICKYKETFMKQEYTNPYQL... N/A 1 \n", + "158414 GMDVTIERVNDFDGYNWLPLLAKSSQEGFQLVERMLRNRREESFQE... N/A 1 \n", + "540484 MRGSHHHHHHGSGDLVAWNKKDDRRTLWTTPDTSPNCKMSTEKDSK... N/A 1 \n", + "231831 MKYLLPTAAAGLLLLAAQPAMAMDIGINSDPANPYERGPNPTDALL... N/A 1 \n", + "610378 MKTEWPELVGKSVEEAKKVILQDKPEAQIIVLPVGTIVTMEYRIDR... N/A 1 \n", + "\n", + " ligands source \\\n", + "131877 [SO4] Thermus thermophilus \n", + "43204 [SO4, Y1, YMA, ZN] Alcaligenes faecalis \n", + "4961 [FAD, PO4, SO4] Spinacia oleracea \n", + "436695 [78M, FME, PGE, SO4] Aquifex aeolicus \n", + "159885 [SO4] Campylobacter jejuni subsp. jejuni \n", + "... ... ... \n", + "422066 [ACT, GOL, SO4] Saccharomyces cerevisiae \n", + "158414 [COA, GOL, SO4] Exiguobacterium sibiricum 255-15 \n", + "540484 [EDO, PEG, SIA, SLB, SO4] Human adenovirus 26 \n", + "231831 [SO4] THERMOBIFIDA FUSCA \n", + "610378 [SO4] Hordeum vulgare \n", + "\n", + " resolution deposition_date experiment_type pdb_file_available \n", + "131877 2.000 2007-05-07 diffraction True \n", + "43204 2.000 2003-07-07 diffraction True \n", + "4961 1.900 1998-10-10 diffraction True \n", + "436695 1.481 2017-04-30 diffraction True \n", + "159885 1.800 2009-05-04 diffraction True \n", + "... ... ... ... ... \n", + "422066 1.800 2017-02-08 diffraction True \n", + "158414 1.520 2009-04-03 diffraction True \n", + "540484 1.030 2019-02-26 diffraction True \n", + "231831 1.550 2013-11-20 diffraction True \n", + "610378 1.900 2020-08-13 diffraction True \n", + "\n", + "[134 rows x 15 columns]" + ] + }, + "execution_count": 19, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "splits[\"val\"]" + ] + }, + { + "cell_type": "code", + "execution_count": 20, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
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idpdbchainlengthmolecule_typenamesequencesplitn_chainsligandssourceresolutiondeposition_dateexperiment_typepdb_file_available
1370683al2_A3al2A235proteinDNA topoisomerase 2-binding protein 1GPLGSLKKQYIFQLSSLNPQERIDYCHLIEKLGGLVIEKQCFDPTC...N/A1[SO4]Homo sapiens2.0002010-07-22diffractionTrue
253991jov_A1jovA270proteinHI1317MKTTLLKTLTPELHLVQHNDIPVLHLKHAVGTAKISLQGAQLISWK...N/A1[SO4, TRS]Haemophilus influenzae1.5702001-07-31diffractionTrue
3817765kta_A5ktaA188proteinFdhCMVNFNLKANTTYLRLVEENDAEFICTLRNNDKLNTYISKSTGDIKS...N/A1[CSX, DMS, SO4]Acinetobacter nosocomialis1.8902016-07-11diffractionTrue
1652553iwl_A3iwlA68proteinCopper transport protein ATOX1MPKHEFSVDMTCGGCAEAVSRVLNKLGGVKYDIDLPNKKVCIESEH...N/A1[PT, SO4, TCE]Homo sapiens1.6002009-09-02diffractionTrue
2281544bi7_A4bi7A257proteinTRIOSEPHOSPHATE ISOMERASEMPARRPFIGGNFKCNGSLDFIKSHVAAIAAHKIPDSVDVVIAPSAV...N/A1[PGA, SO4]GIARDIA INTESTINALIS1.6002013-04-09diffractionTrue
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4549686btd_A6btdA222proteinFuculose phosphate aldolaseMLLQKEREEIVAYGKKMISSGLTKGTGGNISIFNREQGLVAISPSG...N/A1[MN, SO4]Bacillus thuringiensis1.5512017-12-06diffractionTrue
4790556gg1_A6gg1A154proteinInterleukin-24AFHFGPCRVEGVVPQELWEAFWAVRDTLQAQDNITDVRLLRAEVLQ...N/A1[NI, SO4]Homo sapiens1.3002018-05-02diffractionTrue
6963117q68_A7q68A172proteinThioredoxin domain-containing proteinMAPLQPGDSFPANVVFSYIPPTGSLDLTVCGRPIEYNASEALAKGT...N/A1[GOL, SO4]Chaetomium thermophilum var. thermophilum DSM ...1.7502021-11-05diffractionTrue
2692014n02_A4n02A357proteinIsopentenyl-diphosphate delta-isomeraseMRGSHHHHHHGSGSGSGIEGRITTNRKDEHILYALEQKSSYNSFDE...N/A1[FNR, SO4]Streptococcus pneumoniae1.4002013-09-30diffractionTrue
4753046fsg_A6fsgA147proteinFlavodoxinSKLVMIFASMSGNTEEMADHIAGVIRETENEIEVIDIMDSPEASIL...N/A1[FMN, GLC, SO4]Bacillus cereus (strain ATCC 14579 / DSM 31 / ...1.2702018-02-19diffractionTrue
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134 rows × 15 columns

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" + ], + "text/plain": [ + " id pdb chain length molecule_type \\\n", + "137068 3al2_A 3al2 A 235 protein \n", + "25399 1jov_A 1jov A 270 protein \n", + "381776 5kta_A 5kta A 188 protein \n", + "165255 3iwl_A 3iwl A 68 protein \n", + "228154 4bi7_A 4bi7 A 257 protein \n", + "... ... ... ... ... ... \n", + "454968 6btd_A 6btd A 222 protein \n", + "479055 6gg1_A 6gg1 A 154 protein \n", + "696311 7q68_A 7q68 A 172 protein \n", + "269201 4n02_A 4n02 A 357 protein \n", + "475304 6fsg_A 6fsg A 147 protein \n", + "\n", + " name \\\n", + "137068 DNA topoisomerase 2-binding protein 1 \n", + "25399 HI1317 \n", + "381776 FdhC \n", + "165255 Copper transport protein ATOX1 \n", + "228154 TRIOSEPHOSPHATE ISOMERASE \n", + "... ... \n", + "454968 Fuculose phosphate aldolase \n", + "479055 Interleukin-24 \n", + "696311 Thioredoxin domain-containing protein \n", + "269201 Isopentenyl-diphosphate delta-isomerase \n", + "475304 Flavodoxin \n", + "\n", + " sequence split n_chains \\\n", + "137068 GPLGSLKKQYIFQLSSLNPQERIDYCHLIEKLGGLVIEKQCFDPTC... N/A 1 \n", + "25399 MKTTLLKTLTPELHLVQHNDIPVLHLKHAVGTAKISLQGAQLISWK... N/A 1 \n", + "381776 MVNFNLKANTTYLRLVEENDAEFICTLRNNDKLNTYISKSTGDIKS... N/A 1 \n", + "165255 MPKHEFSVDMTCGGCAEAVSRVLNKLGGVKYDIDLPNKKVCIESEH... N/A 1 \n", + "228154 MPARRPFIGGNFKCNGSLDFIKSHVAAIAAHKIPDSVDVVIAPSAV... N/A 1 \n", + "... ... ... ... \n", + "454968 MLLQKEREEIVAYGKKMISSGLTKGTGGNISIFNREQGLVAISPSG... N/A 1 \n", + "479055 AFHFGPCRVEGVVPQELWEAFWAVRDTLQAQDNITDVRLLRAEVLQ... N/A 1 \n", + "696311 MAPLQPGDSFPANVVFSYIPPTGSLDLTVCGRPIEYNASEALAKGT... N/A 1 \n", + "269201 MRGSHHHHHHGSGSGSGIEGRITTNRKDEHILYALEQKSSYNSFDE... N/A 1 \n", + "475304 SKLVMIFASMSGNTEEMADHIAGVIRETENEIEVIDIMDSPEASIL... N/A 1 \n", + "\n", + " ligands source \\\n", + "137068 [SO4] Homo sapiens \n", + "25399 [SO4, TRS] Haemophilus influenzae \n", + "381776 [CSX, DMS, SO4] Acinetobacter nosocomialis \n", + "165255 [PT, SO4, TCE] Homo sapiens \n", + "228154 [PGA, SO4] GIARDIA INTESTINALIS \n", + "... ... ... \n", + "454968 [MN, SO4] Bacillus thuringiensis \n", + "479055 [NI, SO4] Homo sapiens \n", + "696311 [GOL, SO4] Chaetomium thermophilum var. thermophilum DSM ... \n", + "269201 [FNR, SO4] Streptococcus pneumoniae \n", + "475304 [FMN, GLC, SO4] Bacillus cereus (strain ATCC 14579 / DSM 31 / ... \n", + "\n", + " resolution deposition_date experiment_type pdb_file_available \n", + "137068 2.000 2010-07-22 diffraction True \n", + "25399 1.570 2001-07-31 diffraction True \n", + "381776 1.890 2016-07-11 diffraction True \n", + "165255 1.600 2009-09-02 diffraction True \n", + "228154 1.600 2013-04-09 diffraction True \n", + "... ... ... ... ... \n", + "454968 1.551 2017-12-06 diffraction True \n", + "479055 1.300 2018-05-02 diffraction True \n", + "696311 1.750 2021-11-05 diffraction True \n", + "269201 1.400 2013-09-30 diffraction True \n", + "475304 1.270 2018-02-19 diffraction True \n", + "\n", + "[134 rows x 15 columns]" + ] + }, + "execution_count": 20, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "splits[\"test\"]" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Finally, we can export and download our splits" + ] + }, + { + "cell_type": "code", + "execution_count": 21, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
[03/30/23 20:43:24] INFO     Downloading 994 PDB files...                                          pdb_data.py:1476\n",
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                    INFO     Writing selection (80 chains) to CSV file: tmp/test.csv               pdb_data.py:1626\n",
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idpdbchainlengthmolecule_typenamesequencesplitligandssourceresolutiondeposition_dateexperiment_typepdb_file_available
01hhz_D1hhzD5proteinCELL WALL PEPTIDEAEKAANaN['3FG', 'DAL', 'DVC', 'FGA', 'GHP', 'MLU', 'OM...NaN0.992000-12-29diffractionTrue
11hhz_E1hhzE5proteinCELL WALL PEPTIDEAEKAANaN['3FG', 'DAL', 'DVC', 'FGA', 'GHP', 'MLU', 'OM...NaN0.992000-12-29diffractionTrue
21hhz_F1hhzF5proteinCELL WALL PEPTIDEAEKAANaN['3FG', 'DAL', 'DVC', 'FGA', 'GHP', 'MLU', 'OM...NaN0.992000-12-29diffractionTrue
31sha_B1shaB5proteinPHOSPHOPEPTIDE AYVPMLNaN['PTR']Rous sarcoma virus1.501992-08-18diffractionTrue
41skg_B1skgB5proteinVAFRSVAFRSNaN['MOH', 'SO4']Daboia russellii pulchella; SYNTHETIC CONSTRUCT1.212004-03-04diffractionTrue
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757kpu_B7kpuB5proteinbisubstrate analogue (CMC-ACE-SER-GLY-ARG-GLY-...SGRGKNaN['ACE', 'BTB', 'GOL', 'NH2', 'SO4', 'WZG']Homo sapiens; SYNTHETIC CONSTRUCT1.432020-11-12diffractionTrue
767oju_H7ojuH5proteinMVNAL PeptideMVNALNaN['CMC', 'GOL', 'P6G']Chaetomium thermophilum (strain DSM 1495 / CBS...1.102021-05-17diffractionTrue
777pul_P7pulP5proteinGLY-ALA-GLY-ALA-ALAGAGAANaN['CA', 'MG']Enterococcus faecalis1.402021-09-30diffractionTrue
787x70_B7x70B5proteinpeptideAVKLQNaN[]Homo sapiens; SYNTHETIC CONSTRUCT1.252022-03-08diffractionTrue
797z5z_C7z5zC5proteinUDP-MurNAc-pentapeptideAECAANaN['A9Z', 'DAL', 'FGA', 'GOL', 'MUB', 'UDP']Weissella viridescens; SYNTHETIC CONSTRUCT1.492022-03-10diffractionTrue
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80 rows × 14 columns

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" + ], + "text/plain": [ + " id pdb chain length molecule_type \\\n", + "0 1hhz_D 1hhz D 5 protein \n", + "1 1hhz_E 1hhz E 5 protein \n", + "2 1hhz_F 1hhz F 5 protein \n", + "3 1sha_B 1sha B 5 protein \n", + "4 1skg_B 1skg B 5 protein \n", + ".. ... ... ... ... ... \n", + "75 7kpu_B 7kpu B 5 protein \n", + "76 7oju_H 7oju H 5 protein \n", + "77 7pul_P 7pul P 5 protein \n", + "78 7x70_B 7x70 B 5 protein \n", + "79 7z5z_C 7z5z C 5 protein \n", + "\n", + " name sequence split \\\n", + "0 CELL WALL PEPTIDE AEKAA NaN \n", + "1 CELL WALL PEPTIDE AEKAA NaN \n", + "2 CELL WALL PEPTIDE AEKAA NaN \n", + "3 PHOSPHOPEPTIDE A YVPML NaN \n", + "4 VAFRS VAFRS NaN \n", + ".. ... ... ... \n", + "75 bisubstrate analogue (CMC-ACE-SER-GLY-ARG-GLY-... SGRGK NaN \n", + "76 MVNAL Peptide MVNAL NaN \n", + "77 GLY-ALA-GLY-ALA-ALA GAGAA NaN \n", + "78 peptide AVKLQ NaN \n", + "79 UDP-MurNAc-pentapeptide AECAA NaN \n", + "\n", + " ligands \\\n", + "0 ['3FG', 'DAL', 'DVC', 'FGA', 'GHP', 'MLU', 'OM... \n", + "1 ['3FG', 'DAL', 'DVC', 'FGA', 'GHP', 'MLU', 'OM... \n", + "2 ['3FG', 'DAL', 'DVC', 'FGA', 'GHP', 'MLU', 'OM... \n", + "3 ['PTR'] \n", + "4 ['MOH', 'SO4'] \n", + ".. ... \n", + "75 ['ACE', 'BTB', 'GOL', 'NH2', 'SO4', 'WZG'] \n", + "76 ['CMC', 'GOL', 'P6G'] \n", + "77 ['CA', 'MG'] \n", + "78 [] \n", + "79 ['A9Z', 'DAL', 'FGA', 'GOL', 'MUB', 'UDP'] \n", + "\n", + " source resolution \\\n", + "0 NaN 0.99 \n", + "1 NaN 0.99 \n", + "2 NaN 0.99 \n", + "3 Rous sarcoma virus 1.50 \n", + "4 Daboia russellii pulchella; SYNTHETIC CONSTRUCT 1.21 \n", + ".. ... ... \n", + "75 Homo sapiens; SYNTHETIC CONSTRUCT 1.43 \n", + "76 Chaetomium thermophilum (strain DSM 1495 / CBS... 1.10 \n", + "77 Enterococcus faecalis 1.40 \n", + "78 Homo sapiens; SYNTHETIC CONSTRUCT 1.25 \n", + "79 Weissella viridescens; SYNTHETIC CONSTRUCT 1.49 \n", + "\n", + " deposition_date experiment_type pdb_file_available \n", + "0 2000-12-29 diffraction True \n", + "1 2000-12-29 diffraction True \n", + "2 2000-12-29 diffraction True \n", + "3 1992-08-18 diffraction True \n", + "4 2004-03-04 diffraction True \n", + ".. ... ... ... \n", + "75 2020-11-12 diffraction True \n", + "76 2021-05-17 diffraction True \n", + "77 2021-09-30 diffraction True \n", + "78 2022-03-08 diffraction True \n", + "79 2022-03-10 diffraction True \n", + "\n", + "[80 rows x 14 columns]" + ] + }, + "execution_count": 15, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "import os\n", + "import pandas as pd\n", + "\n", + "os.makedirs(\"tmp/\", exist_ok=True)\n", + "# Write selection to disk\n", + "manager.to_csv(\"tmp/test.csv\")\n", + "\n", + "# Read selection from disk\n", + "sel = pd.read_csv(\"tmp/test.csv\")\n", + "sel" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## FASTA" + ] + }, + { + "cell_type": "code", + "execution_count": 17, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
[03/29/23 01:40:04] WARNING  You are exporting a selection that contains 1 PDB(s) unavailable for  pdb_data.py:1611\n",
+       "                             download in PDB format: ['6t9m']                                                      \n",
+       "
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                    WARNING  You are exporting a selection that contains 1 PDB(s) unavailable for  pdb_data.py:1611\n",
+       "                             download in PDB format: ['6t9m']                                                      \n",
+       "
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[03/29/23 01:40:19] INFO     Downloading 55 PDB files...                                           pdb_data.py:1456\n",
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"execution_count": 1, + "execution_count": 32, "metadata": {}, "outputs": [], "source": [ @@ -24,28 +24,30 @@ }, { "cell_type": "code", - "execution_count": 2, + "execution_count": 33, "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ - "Last updated: 2023-01-27T15:40:53.441273+00:00\n", + "The watermark extension is already loaded. To reload it, use:\n", + " %reload_ext watermark\n", + "Last updated: 2023-03-30T23:14:11.142537+01:00\n", "\n", "Python implementation: CPython\n", - "Python version : 3.8.13\n", - "IPython version : 8.2.0\n", + "Python version : 3.9.16\n", + "IPython version : 8.11.0\n", "\n", - "Compiler : GCC 7.5.0\n", + "Compiler : GCC 11.3.0\n", "OS : Linux\n", - "Release : 5.15.0-58-generic\n", + "Release : 5.15.0-67-generic\n", "Machine : x86_64\n", "Processor : x86_64\n", "CPU cores : 64\n", "Architecture: 64bit\n", "\n", - "Graphein version: 1.6.0dev\n" + "Graphein version: 1.6.0\n" ] } ], @@ -69,7 +71,7 @@ }, { "cell_type": "code", - "execution_count": 3, + "execution_count": 34, "metadata": {}, "outputs": [ { @@ -130,16 +132,16 @@ " 1\n", " \n", " ...\n", - " 6.204\n", - " 16.869\n", - " 4.854\n", + " 19.323\n", + " 29.727\n", + " 42.781\n", " 1.0\n", " 49.05\n", " \n", " \n", " N\n", " NaN\n", - " 884\n", + " 883\n", " \n", " \n", " 1\n", @@ -154,16 +156,16 @@ " 1\n", " \n", " ...\n", - " 6.913\n", - " 17.759\n", - " 4.607\n", + " 20.141\n", + " 30.469\n", + " 42.414\n", " 1.0\n", " 43.14\n", " \n", " \n", " C\n", " NaN\n", - " 885\n", + " 884\n", " \n", " \n", " 2\n", @@ -178,16 +180,16 @@ " 1\n", " \n", " ...\n", - " 8.504\n", - " 17.378\n", - " 4.797\n", + " 21.664\n", + " 29.857\n", + " 42.548\n", " 1.0\n", " 24.80\n", " \n", " \n", " C\n", " NaN\n", - " 886\n", + " 885\n", " \n", " \n", " 3\n", @@ -202,16 +204,16 @@ " 1\n", " \n", " ...\n", - " 8.805\n", - " 17.011\n", - " 5.943\n", + " 21.985\n", + " 29.541\n", + " 43.704\n", " 1.0\n", " 37.68\n", " \n", " \n", " O\n", " NaN\n", - " 887\n", + " 886\n", " \n", " \n", " 4\n", @@ -226,16 +228,16 @@ " 1\n", " \n", " ...\n", - " 6.369\n", - " 19.044\n", - " 5.810\n", + " 19.887\n", + " 31.918\n", + " 43.524\n", " 1.0\n", " 72.12\n", " \n", " \n", " C\n", " NaN\n", - " 888\n", + " 887\n", " \n", " \n", "\n", @@ -251,23 +253,23 @@ "4 ATOM 5 CB VAL \n", "\n", " chain_id residue_number insertion ... x_coord y_coord z_coord \\\n", - "0 A 1 ... 6.204 16.869 4.854 \n", - "1 A 1 ... 6.913 17.759 4.607 \n", - "2 A 1 ... 8.504 17.378 4.797 \n", - "3 A 1 ... 8.805 17.011 5.943 \n", - "4 A 1 ... 6.369 19.044 5.810 \n", + "0 A 1 ... 19.323 29.727 42.781 \n", + "1 A 1 ... 20.141 30.469 42.414 \n", + "2 A 1 ... 21.664 29.857 42.548 \n", + "3 A 1 ... 21.985 29.541 43.704 \n", + "4 A 1 ... 19.887 31.918 43.524 \n", "\n", " occupancy b_factor blank_4 segment_id element_symbol charge line_idx \n", - "0 1.0 49.05 N NaN 884 \n", - "1 1.0 43.14 C NaN 885 \n", - "2 1.0 24.80 C NaN 886 \n", - "3 1.0 37.68 O NaN 887 \n", - "4 1.0 72.12 C NaN 888 \n", + "0 1.0 49.05 N NaN 883 \n", + "1 1.0 43.14 C NaN 884 \n", + "2 1.0 24.80 C NaN 885 \n", + "3 1.0 37.68 O NaN 886 \n", + "4 1.0 72.12 C NaN 887 \n", "\n", "[5 rows x 21 columns]" ] }, - "execution_count": 3, + "execution_count": 34, "metadata": {}, "output_type": "execute_result" } @@ -282,7 +284,7 @@ }, { "cell_type": "code", - "execution_count": 4, + "execution_count": 35, 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- "colorbar": { - "outlinewidth": 0, - "ticks": "" - } + "fillpattern": { + "fillmode": "overlay", + "size": 10, + "solidity": 0.2 }, "type": "scatter" } @@ -9807,7 +9808,7 @@ }, { "cell_type": "code", - "execution_count": 5, + "execution_count": 36, "metadata": {}, "outputs": [ { @@ -9852,7 +9853,7 @@ " 'OXT': 36}" ] }, - "execution_count": 5, + "execution_count": 36, "metadata": {}, "output_type": "execute_result" } @@ -9872,7 +9873,7 @@ }, { "cell_type": "code", - "execution_count": 6, + "execution_count": 37, "metadata": {}, "outputs": [ { @@ -9937,14 +9938,14 @@ }, { "cell_type": "code", - "execution_count": 7, + "execution_count": 38, "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ - "Data: Data(x=[574, 37, 3], residues=[574], id='4hhb_ABCD', residue_id=[574], residue_type=[574], chains=[574])\n", + "Data: Data(coords=[574, 37, 3], residues=[574], id='4hhb_ABCD', residue_id=[574], residue_type=[574], chains=[574])\n", "ID: 4hhb_ABCD\n", "Residues: ['VAL', 'LEU', 'SER', 'PRO', 'ALA', 'ASP', 'LYS', 'THR', 'ASN', 'VAL']\n", "Residue IDs: ['A:VAL:1', 'A:LEU:2', 'A:SER:3', 'A:PRO:4', 'A:ALA:5', 'A:ASP:6', 'A:LYS:7', 'A:THR:8', 'A:ASN:9', 'A:VAL:10']\n" @@ -9970,16 +9971,16 @@ }, { "cell_type": "code", - "execution_count": 8, + "execution_count": 39, "metadata": {}, "outputs": [ { "data": { "text/plain": [ - "DataBatch(x=[1722, 37, 3], residues=[3], id=[3], residue_id=[3], residue_type=[1722], chains=[1722], batch=[1722], ptr=[4])" + "DataBatch(coords=[1722, 37, 3], residues=[3], id=[3], residue_id=[3], residue_type=[1722], chains=[1722])" ] }, - "execution_count": 8, + "execution_count": 39, "metadata": {}, "output_type": "execute_result" } @@ -10003,79 +10004,77 @@ }, { "cell_type": "code", - "execution_count": 9, + "execution_count": 40, "metadata": {}, "outputs": [ { "data": { "text/html": [ - "
╭───────────────────── <class 'graphein.protein.tensor.data.Protein'> ──────────────────────╮\n",
-       "│ class Protein(atom_list: List[str] = ['N', 'CA', 'C', 'O', 'CB', 'OG', 'CG', 'CD1',       │\n",
-       "│ 'CD2', 'CE1', 'CE2', 'CZ', 'OD1', 'ND2', 'CG1', 'CG2', 'CD', 'CE', 'NZ', 'OD2', 'OE1',    │\n",
-       "│ 'NE2', 'OE2', 'OH', 'NE', 'NH1', 'NH2', 'OG1', 'SD', 'ND1', 'SG', 'NE1', 'CE3', 'CZ2',    │\n",
-       "│ 'CZ3', 'CH2', 'OXT'], fill_value: float = 1e-05) -> None:                                 │\n",
-       "│                                                                                           │\n",
-       "│ \"A data object describing a homogeneous graph. ``Protein`` inherits from                  │\n",
-       "│ :ref:`torch_geometric.data.Data` and implements structural-biology specific               │\n",
-       "│ methods in addition. ``Data`` and ``Protein`` objects can be directly                     │\n",
-       "│ converted between using ``Protein().from_data()`` and                                     │\n",
-       "│ ``Protein().to_data()``. Think of ``Protein`` as an equivalent to ``Data``                │\n",
-       "│ but with some protein-specific trimmings.                                                 │\n",
-       "│                                                                                           │\n",
-       "│             batch = <property object at 0x7f40c4408cc0>                                   │\n",
-       "│         edge_attr = <property object at 0x7f40c4408bd0>                                   │\n",
-       "│        edge_index = <property object at 0x7f40c4408b30>                                   │\n",
-       "│       edge_stores = <property object at 0x7f40c44086d0>                                   │\n",
-       "│       edge_weight = <property object at 0x7f40c4408b80>                                   │\n",
-       "│           is_cuda = <property object at 0x7f40c4408130>                                   │\n",
-       "│              keys = <property object at 0x7f40cc0f2310>                                   │\n",
-       "│       node_stores = <property object at 0x7f40c44084a0>                                   │\n",
-       "│ num_edge_features = <property object at 0x7f40c44089f0>                                   │\n",
-       "│         num_edges = <property object at 0x7f40c4408090>                                   │\n",
-       "│         num_faces = <property object at 0x7f40c4408d10>                                   │\n",
-       "│      num_features = <property object at 0x7f40c4408860>                                   │\n",
-       "│ num_node_features = <property object at 0x7f40c4408a40>                                   │\n",
-       "│         num_nodes = <property object at 0x7f40c44080e0>                                   │\n",
-       "│               pos = <property object at 0x7f40c4408c70>                                   │\n",
-       "│            stores = <property object at 0x7f40c4408950>                                   │\n",
-       "│                 x = <property object at 0x7f40c4408ae0>                                   │\n",
-       "│                 y = <property object at 0x7f40c4408c20>                                   │\n",
-       "╰───────────────────────────────────────────────────────────────────────────────────────────╯\n",
+       "
╭──────────────────────────────── <class 'graphein.protein.tensor.data.Protein'> ─────────────────────────────────╮\n",
+       "│ class Protein(atom_list: List[str] = ['N', 'CA', 'C', 'O', 'CB', 'OG', 'CG', 'CD1', 'CD2', 'CE1', 'CE2', 'CZ',  │\n",
+       "│ 'OD1', 'ND2', 'CG1', 'CG2', 'CD', 'CE', 'NZ', 'OD2', 'OE1', 'NE2', 'OE2', 'OH', 'NE', 'NH1', 'NH2', 'OG1',      │\n",
+       "│ 'SD', 'ND1', 'SG', 'NE1', 'CE3', 'CZ2', 'CZ3', 'CH2', 'OXT'], fill_value: float = 1e-05) -> None:               │\n",
+       "│                                                                                                                 │\n",
+       "│ \"A data object describing a homogeneous graph. ``Protein`` inherits from                                        │\n",
+       "│ :ref:`torch_geometric.data.Data` and implements structural-biology specific                                     │\n",
+       "│ methods in addition. ``Data`` and ``Protein`` objects can be directly                                           │\n",
+       "│ converted between using ``Protein().from_data()`` and                                                           │\n",
+       "│ ``Protein().to_data()``. Think of ``Protein`` as an equivalent to ``Data``                                      │\n",
+       "│ but with some protein-specific trimmings.                                                                       │\n",
+       "│                                                                                                                 │\n",
+       "│             batch = <property object at 0x7f95ce5a0c20>                                                         │\n",
+       "│         edge_attr = <property object at 0x7f95ce5a0b30>                                                         │\n",
+       "│        edge_index = <property object at 0x7f95ce5a0a90>                                                         │\n",
+       "│       edge_stores = <property object at 0x7f95ce5a0590>                                                         │\n",
+       "│       edge_weight = <property object at 0x7f95ce5a0ae0>                                                         │\n",
+       "│           is_cuda = <property object at 0x7f95ce58ef90>                                                         │\n",
+       "│              keys = <property object at 0x7f95ce58eea0>                                                         │\n",
+       "│       node_stores = <property object at 0x7f95ce5a0360>                                                         │\n",
+       "│ num_edge_features = <property object at 0x7f95ce5a09f0>                                                         │\n",
+       "│         num_edges = <property object at 0x7f95ce58ef40>                                                         │\n",
+       "│         num_faces = <property object at 0x7f95ce5a0c70>                                                         │\n",
+       "│      num_features = <property object at 0x7f95ce5a09a0>                                                         │\n",
+       "│ num_node_features = <property object at 0x7f95ce5a08b0>                                                         │\n",
+       "│         num_nodes = <property object at 0x7f95ce58eef0>                                                         │\n",
+       "│               pos = <property object at 0x7f95ce5a0bd0>                                                         │\n",
+       "│            stores = <property object at 0x7f95ce5a0810>                                                         │\n",
+       "│                 x = <property object at 0x7f95ce5a0a40>                                                         │\n",
+       "│                 y = <property object at 0x7f95ce5a0b80>                                                         │\n",
+       "╰─────────────────────────────────────────────────────────────────────────────────────────────────────────────────╯\n",
        "
\n"
       ],
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-       "\u001b[34m╭─\u001b[0m\u001b[34m──────────────────── \u001b[0m\u001b[1;34m<\u001b[0m\u001b[1;95mclass\u001b[0m\u001b[39m \u001b[0m\u001b[32m'graphein.protein.tensor.data.Protein'\u001b[0m\u001b[1;34m>\u001b[0m\u001b[34m ─────────────────────\u001b[0m\u001b[34m─╮\u001b[0m\n",
-       "\u001b[34m│\u001b[0m \u001b[3;96mclass \u001b[0m\u001b[1;31mProtein\u001b[0m\u001b[1m(\u001b[0matom_list: List\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m = \u001b[1m[\u001b[0m\u001b[32m'N'\u001b[0m, \u001b[32m'CA'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'O'\u001b[0m, \u001b[32m'CB'\u001b[0m, \u001b[32m'OG'\u001b[0m, \u001b[32m'CG'\u001b[0m, \u001b[32m'CD1'\u001b[0m,       \u001b[34m│\u001b[0m\n",
-       "\u001b[34m│\u001b[0m \u001b[32m'CD2'\u001b[0m, \u001b[32m'CE1'\u001b[0m, \u001b[32m'CE2'\u001b[0m, \u001b[32m'CZ'\u001b[0m, \u001b[32m'OD1'\u001b[0m, \u001b[32m'ND2'\u001b[0m, \u001b[32m'CG1'\u001b[0m, \u001b[32m'CG2'\u001b[0m, \u001b[32m'CD'\u001b[0m, \u001b[32m'CE'\u001b[0m, \u001b[32m'NZ'\u001b[0m, \u001b[32m'OD2'\u001b[0m, \u001b[32m'OE1'\u001b[0m,    \u001b[34m│\u001b[0m\n",
-       "\u001b[34m│\u001b[0m \u001b[32m'NE2'\u001b[0m, \u001b[32m'OE2'\u001b[0m, \u001b[32m'OH'\u001b[0m, \u001b[32m'NE'\u001b[0m, \u001b[32m'NH1'\u001b[0m, \u001b[32m'NH2'\u001b[0m, \u001b[32m'OG1'\u001b[0m, \u001b[32m'SD'\u001b[0m, \u001b[32m'ND1'\u001b[0m, \u001b[32m'SG'\u001b[0m, \u001b[32m'NE1'\u001b[0m, \u001b[32m'CE3'\u001b[0m, \u001b[32m'CZ2'\u001b[0m,    \u001b[34m│\u001b[0m\n",
-       "\u001b[34m│\u001b[0m \u001b[32m'CZ3'\u001b[0m, \u001b[32m'CH2'\u001b[0m, \u001b[32m'OXT'\u001b[0m\u001b[1m]\u001b[0m, fill_value: float = \u001b[1;36m1e-05\u001b[0m\u001b[1m)\u001b[0m -> \u001b[3;35mNone\u001b[0m:                                 \u001b[34m│\u001b[0m\n",
-       "\u001b[34m│\u001b[0m                                                                                           \u001b[34m│\u001b[0m\n",
-       "\u001b[34m│\u001b[0m \u001b[36m\"A data object describing a homogeneous graph. ``Protein`` inherits from\u001b[0m                  \u001b[34m│\u001b[0m\n",
-       "\u001b[34m│\u001b[0m \u001b[36m:ref:`torch_geometric.data.Data` and implements structural-biology specific\u001b[0m               \u001b[34m│\u001b[0m\n",
-       "\u001b[34m│\u001b[0m \u001b[36mmethods in addition. ``Data`` and ``Protein`` objects can be directly\u001b[0m                     \u001b[34m│\u001b[0m\n",
-       "\u001b[34m│\u001b[0m \u001b[36mconverted between using ``\u001b[0m\u001b[1;35mProtein\u001b[0m\u001b[1;36m(\u001b[0m\u001b[1;36m)\u001b[0m\u001b[1;35m.from_data\u001b[0m\u001b[1;36m(\u001b[0m\u001b[1;36m)\u001b[0m\u001b[36m`` and\u001b[0m                                     \u001b[34m│\u001b[0m\n",
-       "\u001b[34m│\u001b[0m \u001b[36m``\u001b[0m\u001b[1;35mProtein\u001b[0m\u001b[1;36m(\u001b[0m\u001b[1;36m)\u001b[0m\u001b[1;35m.to_data\u001b[0m\u001b[1;36m(\u001b[0m\u001b[1;36m)\u001b[0m\u001b[36m``. Think of ``Protein`` as an equivalent to ``Data``\u001b[0m                \u001b[34m│\u001b[0m\n",
-       "\u001b[34m│\u001b[0m \u001b[36mbut with some protein-specific trimmings.\u001b[0m                                                 \u001b[34m│\u001b[0m\n",
-       "\u001b[34m│\u001b[0m                                                                                           \u001b[34m│\u001b[0m\n",
-       "\u001b[34m│\u001b[0m             \u001b[3;33mbatch\u001b[0m = \u001b[1m<\u001b[0m\u001b[1;95mproperty\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f40c4408cc0\u001b[0m\u001b[1m>\u001b[0m                                   \u001b[34m│\u001b[0m\n",
-       "\u001b[34m│\u001b[0m         \u001b[3;33medge_attr\u001b[0m = \u001b[1m<\u001b[0m\u001b[1;95mproperty\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f40c4408bd0\u001b[0m\u001b[1m>\u001b[0m                                   \u001b[34m│\u001b[0m\n",
-       "\u001b[34m│\u001b[0m        \u001b[3;33medge_index\u001b[0m = \u001b[1m<\u001b[0m\u001b[1;95mproperty\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f40c4408b30\u001b[0m\u001b[1m>\u001b[0m                                   \u001b[34m│\u001b[0m\n",
-       "\u001b[34m│\u001b[0m       \u001b[3;33medge_stores\u001b[0m = \u001b[1m<\u001b[0m\u001b[1;95mproperty\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f40c44086d0\u001b[0m\u001b[1m>\u001b[0m                                   \u001b[34m│\u001b[0m\n",
-       "\u001b[34m│\u001b[0m       \u001b[3;33medge_weight\u001b[0m = \u001b[1m<\u001b[0m\u001b[1;95mproperty\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f40c4408b80\u001b[0m\u001b[1m>\u001b[0m                                   \u001b[34m│\u001b[0m\n",
-       "\u001b[34m│\u001b[0m           \u001b[3;33mis_cuda\u001b[0m = \u001b[1m<\u001b[0m\u001b[1;95mproperty\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f40c4408130\u001b[0m\u001b[1m>\u001b[0m                                   \u001b[34m│\u001b[0m\n",
-       "\u001b[34m│\u001b[0m              \u001b[3;33mkeys\u001b[0m = \u001b[1m<\u001b[0m\u001b[1;95mproperty\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f40cc0f2310\u001b[0m\u001b[1m>\u001b[0m                                   \u001b[34m│\u001b[0m\n",
-       "\u001b[34m│\u001b[0m       \u001b[3;33mnode_stores\u001b[0m = \u001b[1m<\u001b[0m\u001b[1;95mproperty\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f40c44084a0\u001b[0m\u001b[1m>\u001b[0m                                   \u001b[34m│\u001b[0m\n",
-       "\u001b[34m│\u001b[0m \u001b[3;33mnum_edge_features\u001b[0m = \u001b[1m<\u001b[0m\u001b[1;95mproperty\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f40c44089f0\u001b[0m\u001b[1m>\u001b[0m                                   \u001b[34m│\u001b[0m\n",
-       "\u001b[34m│\u001b[0m         \u001b[3;33mnum_edges\u001b[0m = \u001b[1m<\u001b[0m\u001b[1;95mproperty\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f40c4408090\u001b[0m\u001b[1m>\u001b[0m                                   \u001b[34m│\u001b[0m\n",
-       "\u001b[34m│\u001b[0m         \u001b[3;33mnum_faces\u001b[0m = \u001b[1m<\u001b[0m\u001b[1;95mproperty\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f40c4408d10\u001b[0m\u001b[1m>\u001b[0m                                   \u001b[34m│\u001b[0m\n",
-       "\u001b[34m│\u001b[0m      \u001b[3;33mnum_features\u001b[0m = \u001b[1m<\u001b[0m\u001b[1;95mproperty\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f40c4408860\u001b[0m\u001b[1m>\u001b[0m                                   \u001b[34m│\u001b[0m\n",
-       "\u001b[34m│\u001b[0m \u001b[3;33mnum_node_features\u001b[0m = \u001b[1m<\u001b[0m\u001b[1;95mproperty\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f40c4408a40\u001b[0m\u001b[1m>\u001b[0m                                   \u001b[34m│\u001b[0m\n",
-       "\u001b[34m│\u001b[0m         \u001b[3;33mnum_nodes\u001b[0m = \u001b[1m<\u001b[0m\u001b[1;95mproperty\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f40c44080e0\u001b[0m\u001b[1m>\u001b[0m                                   \u001b[34m│\u001b[0m\n",
-       "\u001b[34m│\u001b[0m               \u001b[3;33mpos\u001b[0m = \u001b[1m<\u001b[0m\u001b[1;95mproperty\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f40c4408c70\u001b[0m\u001b[1m>\u001b[0m                                   \u001b[34m│\u001b[0m\n",
-       "\u001b[34m│\u001b[0m            \u001b[3;33mstores\u001b[0m = \u001b[1m<\u001b[0m\u001b[1;95mproperty\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f40c4408950\u001b[0m\u001b[1m>\u001b[0m                                   \u001b[34m│\u001b[0m\n",
-       "\u001b[34m│\u001b[0m                 \u001b[3;33mx\u001b[0m = \u001b[1m<\u001b[0m\u001b[1;95mproperty\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f40c4408ae0\u001b[0m\u001b[1m>\u001b[0m                                   \u001b[34m│\u001b[0m\n",
-       "\u001b[34m│\u001b[0m                 \u001b[3;33my\u001b[0m = \u001b[1m<\u001b[0m\u001b[1;95mproperty\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f40c4408c20\u001b[0m\u001b[1m>\u001b[0m                                   \u001b[34m│\u001b[0m\n",
-       "\u001b[34m╰───────────────────────────────────────────────────────────────────────────────────────────╯\u001b[0m\n"
+       "\u001b[34m╭─\u001b[0m\u001b[34m───────────────────────────────\u001b[0m\u001b[34m \u001b[0m\u001b[1;34m<\u001b[0m\u001b[1;95mclass\u001b[0m\u001b[39m \u001b[0m\u001b[32m'graphein.protein.tensor.data.Protein'\u001b[0m\u001b[1;34m>\u001b[0m\u001b[34m \u001b[0m\u001b[34m────────────────────────────────\u001b[0m\u001b[34m─╮\u001b[0m\n",
+       "\u001b[34m│\u001b[0m \u001b[3;96mclass \u001b[0m\u001b[1;31mProtein\u001b[0m\u001b[1m(\u001b[0matom_list: List\u001b[1m[\u001b[0mstr\u001b[1m]\u001b[0m = \u001b[1m[\u001b[0m\u001b[32m'N'\u001b[0m, \u001b[32m'CA'\u001b[0m, \u001b[32m'C'\u001b[0m, \u001b[32m'O'\u001b[0m, \u001b[32m'CB'\u001b[0m, \u001b[32m'OG'\u001b[0m, \u001b[32m'CG'\u001b[0m, \u001b[32m'CD1'\u001b[0m, \u001b[32m'CD2'\u001b[0m, \u001b[32m'CE1'\u001b[0m, \u001b[32m'CE2'\u001b[0m, \u001b[32m'CZ'\u001b[0m,  \u001b[34m│\u001b[0m\n",
+       "\u001b[34m│\u001b[0m \u001b[32m'OD1'\u001b[0m, \u001b[32m'ND2'\u001b[0m, \u001b[32m'CG1'\u001b[0m, \u001b[32m'CG2'\u001b[0m, \u001b[32m'CD'\u001b[0m, \u001b[32m'CE'\u001b[0m, \u001b[32m'NZ'\u001b[0m, \u001b[32m'OD2'\u001b[0m, \u001b[32m'OE1'\u001b[0m, \u001b[32m'NE2'\u001b[0m, \u001b[32m'OE2'\u001b[0m, \u001b[32m'OH'\u001b[0m, \u001b[32m'NE'\u001b[0m, \u001b[32m'NH1'\u001b[0m, \u001b[32m'NH2'\u001b[0m, \u001b[32m'OG1'\u001b[0m,      \u001b[34m│\u001b[0m\n",
+       "\u001b[34m│\u001b[0m \u001b[32m'SD'\u001b[0m, \u001b[32m'ND1'\u001b[0m, \u001b[32m'SG'\u001b[0m, \u001b[32m'NE1'\u001b[0m, \u001b[32m'CE3'\u001b[0m, \u001b[32m'CZ2'\u001b[0m, \u001b[32m'CZ3'\u001b[0m, \u001b[32m'CH2'\u001b[0m, \u001b[32m'OXT'\u001b[0m\u001b[1m]\u001b[0m, fill_value: float = \u001b[1;36m1e-05\u001b[0m\u001b[1m)\u001b[0m -> \u001b[3;35mNone\u001b[0m:               \u001b[34m│\u001b[0m\n",
+       "\u001b[34m│\u001b[0m                                                                                                                 \u001b[34m│\u001b[0m\n",
+       "\u001b[34m│\u001b[0m \u001b[36m\"A data object describing a homogeneous graph. ``Protein`` inherits from\u001b[0m                                        \u001b[34m│\u001b[0m\n",
+       "\u001b[34m│\u001b[0m \u001b[36m:ref:`torch_geometric.data.Data` and implements structural-biology specific\u001b[0m                                     \u001b[34m│\u001b[0m\n",
+       "\u001b[34m│\u001b[0m \u001b[36mmethods in addition. ``Data`` and ``Protein`` objects can be directly\u001b[0m                                           \u001b[34m│\u001b[0m\n",
+       "\u001b[34m│\u001b[0m \u001b[36mconverted between using ``\u001b[0m\u001b[1;35mProtein\u001b[0m\u001b[1;36m(\u001b[0m\u001b[1;36m)\u001b[0m\u001b[1;35m.from_data\u001b[0m\u001b[1;36m(\u001b[0m\u001b[1;36m)\u001b[0m\u001b[36m`` and\u001b[0m                                                           \u001b[34m│\u001b[0m\n",
+       "\u001b[34m│\u001b[0m \u001b[36m``\u001b[0m\u001b[1;35mProtein\u001b[0m\u001b[1;36m(\u001b[0m\u001b[1;36m)\u001b[0m\u001b[1;35m.to_data\u001b[0m\u001b[1;36m(\u001b[0m\u001b[1;36m)\u001b[0m\u001b[36m``. Think of ``Protein`` as an equivalent to ``Data``\u001b[0m                                      \u001b[34m│\u001b[0m\n",
+       "\u001b[34m│\u001b[0m \u001b[36mbut with some protein-specific trimmings.\u001b[0m                                                                       \u001b[34m│\u001b[0m\n",
+       "\u001b[34m│\u001b[0m                                                                                                                 \u001b[34m│\u001b[0m\n",
+       "\u001b[34m│\u001b[0m             \u001b[3;33mbatch\u001b[0m = \u001b[1m<\u001b[0m\u001b[1;95mproperty\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f95ce5a0c20\u001b[0m\u001b[1m>\u001b[0m                                                         \u001b[34m│\u001b[0m\n",
+       "\u001b[34m│\u001b[0m         \u001b[3;33medge_attr\u001b[0m = \u001b[1m<\u001b[0m\u001b[1;95mproperty\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f95ce5a0b30\u001b[0m\u001b[1m>\u001b[0m                                                         \u001b[34m│\u001b[0m\n",
+       "\u001b[34m│\u001b[0m        \u001b[3;33medge_index\u001b[0m = \u001b[1m<\u001b[0m\u001b[1;95mproperty\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f95ce5a0a90\u001b[0m\u001b[1m>\u001b[0m                                                         \u001b[34m│\u001b[0m\n",
+       "\u001b[34m│\u001b[0m       \u001b[3;33medge_stores\u001b[0m = \u001b[1m<\u001b[0m\u001b[1;95mproperty\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f95ce5a0590\u001b[0m\u001b[1m>\u001b[0m                                                         \u001b[34m│\u001b[0m\n",
+       "\u001b[34m│\u001b[0m       \u001b[3;33medge_weight\u001b[0m = \u001b[1m<\u001b[0m\u001b[1;95mproperty\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f95ce5a0ae0\u001b[0m\u001b[1m>\u001b[0m                                                         \u001b[34m│\u001b[0m\n",
+       "\u001b[34m│\u001b[0m           \u001b[3;33mis_cuda\u001b[0m = \u001b[1m<\u001b[0m\u001b[1;95mproperty\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f95ce58ef90\u001b[0m\u001b[1m>\u001b[0m                                                         \u001b[34m│\u001b[0m\n",
+       "\u001b[34m│\u001b[0m              \u001b[3;33mkeys\u001b[0m = \u001b[1m<\u001b[0m\u001b[1;95mproperty\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f95ce58eea0\u001b[0m\u001b[1m>\u001b[0m                                                         \u001b[34m│\u001b[0m\n",
+       "\u001b[34m│\u001b[0m       \u001b[3;33mnode_stores\u001b[0m = \u001b[1m<\u001b[0m\u001b[1;95mproperty\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f95ce5a0360\u001b[0m\u001b[1m>\u001b[0m                                                         \u001b[34m│\u001b[0m\n",
+       "\u001b[34m│\u001b[0m \u001b[3;33mnum_edge_features\u001b[0m = \u001b[1m<\u001b[0m\u001b[1;95mproperty\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f95ce5a09f0\u001b[0m\u001b[1m>\u001b[0m                                                         \u001b[34m│\u001b[0m\n",
+       "\u001b[34m│\u001b[0m         \u001b[3;33mnum_edges\u001b[0m = \u001b[1m<\u001b[0m\u001b[1;95mproperty\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f95ce58ef40\u001b[0m\u001b[1m>\u001b[0m                                                         \u001b[34m│\u001b[0m\n",
+       "\u001b[34m│\u001b[0m         \u001b[3;33mnum_faces\u001b[0m = \u001b[1m<\u001b[0m\u001b[1;95mproperty\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f95ce5a0c70\u001b[0m\u001b[1m>\u001b[0m                                                         \u001b[34m│\u001b[0m\n",
+       "\u001b[34m│\u001b[0m      \u001b[3;33mnum_features\u001b[0m = \u001b[1m<\u001b[0m\u001b[1;95mproperty\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f95ce5a09a0\u001b[0m\u001b[1m>\u001b[0m                                                         \u001b[34m│\u001b[0m\n",
+       "\u001b[34m│\u001b[0m \u001b[3;33mnum_node_features\u001b[0m = \u001b[1m<\u001b[0m\u001b[1;95mproperty\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f95ce5a08b0\u001b[0m\u001b[1m>\u001b[0m                                                         \u001b[34m│\u001b[0m\n",
+       "\u001b[34m│\u001b[0m         \u001b[3;33mnum_nodes\u001b[0m = \u001b[1m<\u001b[0m\u001b[1;95mproperty\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f95ce58eef0\u001b[0m\u001b[1m>\u001b[0m                                                         \u001b[34m│\u001b[0m\n",
+       "\u001b[34m│\u001b[0m               \u001b[3;33mpos\u001b[0m = \u001b[1m<\u001b[0m\u001b[1;95mproperty\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f95ce5a0bd0\u001b[0m\u001b[1m>\u001b[0m                                                         \u001b[34m│\u001b[0m\n",
+       "\u001b[34m│\u001b[0m            \u001b[3;33mstores\u001b[0m = \u001b[1m<\u001b[0m\u001b[1;95mproperty\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f95ce5a0810\u001b[0m\u001b[1m>\u001b[0m                                                         \u001b[34m│\u001b[0m\n",
+       "\u001b[34m│\u001b[0m                 \u001b[3;33mx\u001b[0m = \u001b[1m<\u001b[0m\u001b[1;95mproperty\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f95ce5a0a40\u001b[0m\u001b[1m>\u001b[0m                                                         \u001b[34m│\u001b[0m\n",
+       "\u001b[34m│\u001b[0m                 \u001b[3;33my\u001b[0m = \u001b[1m<\u001b[0m\u001b[1;95mproperty\u001b[0m\u001b[39m object at \u001b[0m\u001b[1;36m0x7f95ce5a0b80\u001b[0m\u001b[1m>\u001b[0m                                                         \u001b[34m│\u001b[0m\n",
+       "\u001b[34m╰─────────────────────────────────────────────────────────────────────────────────────────────────────────────────╯\u001b[0m\n"
       ]
      },
      "metadata": {},
@@ -10089,14 +10088,14 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 10,
+   "execution_count": 41,
    "metadata": {},
    "outputs": [
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "Protein(fill_value=1e-05, atom_list=[37], residue_type=[574], x=[574, 37, 3], id='4hhb_ABCD', chains=[574], residues=[574], residue_id=[574])\n"
+      "Protein(fill_value=1e-05, atom_list=[37], residue_type=[574], id='4hhb_ABCD', residue_id=[574], chains=[574], coords=[574, 37, 3], residues=[574])\n"
      ]
     }
    ],
@@ -10141,7 +10140,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 11,
+   "execution_count": 42,
    "metadata": {},
    "outputs": [
     {
@@ -10178,7 +10177,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 12,
+   "execution_count": 43,
    "metadata": {},
    "outputs": [
     {
@@ -10208,7 +10207,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 13,
+   "execution_count": 44,
    "metadata": {},
    "outputs": [
     {
@@ -10217,7 +10216,7 @@
        "torch.Size([9184])"
       ]
      },
-     "execution_count": 13,
+     "execution_count": 44,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -10237,181 +10236,181 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 14,
+   "execution_count": 45,
    "metadata": {},
    "outputs": [
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "Dihedral angles: tensor([[ 1.0000,  0.0000,  0.9622,  0.2723,  0.1287, -0.9917],\n",
-      "        [ 0.2269,  0.9739, -0.5327,  0.8463, -0.0965,  0.9953],\n",
-      "        [-0.4439,  0.8961,  0.9965, -0.0835, -0.9688,  0.2477],\n",
+      "Dihedral angles: tensor([[ 1.0000,  0.0000,  0.9463,  0.3232,  0.1277, -0.9918],\n",
+      "        [ 0.2636,  0.9646, -0.5480,  0.8365, -0.0836,  0.9965],\n",
+      "        [-0.4605,  0.8877,  0.9947, -0.1024, -0.9744,  0.2249],\n",
       "        ...,\n",
-      "        [-0.8844, -0.4668, -0.4669,  0.8843, -0.5579, -0.8299],\n",
-      "        [-0.9998,  0.0215, -0.0722, -0.9974,  0.9920, -0.1258],\n",
-      "        [-0.6148,  0.7887,  1.0000,  0.0000,  1.0000,  0.0000]])\n",
-      "Sidechain Torsion angles:  tensor([[ 0.9986, -0.0520,  1.0000,  ...,  0.0000,  1.0000,  0.0000],\n",
+      "        [-0.8991, -0.4378, -0.5160,  0.8566, -0.6029, -0.7978],\n",
+      "        [-0.9993,  0.0365, -0.0748, -0.9972,  0.9891, -0.1474],\n",
+      "        [-0.6320,  0.7750,  1.0000,  0.0000,  1.0000,  0.0000]])\n",
+      "Sidechain Torsion angles:  tensor([[ 0.9987, -0.0519,  1.0000,  ...,  0.0000,  1.0000,  0.0000],\n",
       "        [ 0.9996, -0.0280,  1.0000,  ...,  0.0000,  1.0000,  0.0000],\n",
       "        [ 0.9997,  0.0230,  1.0000,  ...,  0.0000,  1.0000,  0.0000],\n",
       "        ...,\n",
-      "        [ 1.0000, -0.0070,  0.9994,  ..., -0.0541,  0.9991,  0.0427],\n",
+      "        [ 1.0000, -0.0071,  0.9994,  ..., -0.0541,  0.9991,  0.0427],\n",
       "        [ 0.9997, -0.0246,  0.9994,  ...,  0.0000,  1.0000,  0.0000],\n",
       "        [ 0.9999,  0.0168,  0.9995,  ...,  0.0000,  1.0000,  0.0000]])\n",
-      "Kappa:  tensor([  0.0000,   0.0000,  29.4360, 124.3684, 102.3691, 105.1577, 107.3290,\n",
-      "        111.5788, 113.1776, 113.7599, 113.4093, 114.2209, 116.8078, 104.4426,\n",
-      "        104.9163, 102.4081,  84.3697,  71.5910, 122.8648,  66.6199,  76.8557,\n",
-      "        110.8688, 113.7707, 109.5454, 109.9144, 110.1808, 107.4392, 106.8894,\n",
-      "        111.1908, 110.0279, 109.5848, 109.5687, 116.5316, 121.7194, 129.2730,\n",
-      "         67.6009,  70.8730,  86.2118,  81.8454,  75.6080,  90.3174, 109.3099,\n",
-      "         58.3768,  74.0257,  95.7925,  80.0442,  27.2186,  36.8010,  75.7806,\n",
-      "        112.4727,  83.7874,  48.7522, 108.6908, 110.3121, 113.5667, 112.1935,\n",
-      "        111.9876, 106.3667, 105.7973, 108.5975, 109.4756, 112.2593, 105.8026,\n",
-      "        106.2209, 109.5783, 108.2866, 108.0178, 109.0926, 107.6241, 109.9961,\n",
-      "        121.9817,  73.7172,  73.5866, 120.6145,  66.8493,  68.7254, 106.9751,\n",
-      "        118.7015, 116.4301,  83.6547,  74.6219, 113.9320, 108.7008, 107.7994,\n",
-      "        112.9186, 113.7798, 121.0263, 125.8174, 134.0304, 124.2624,  73.9971,\n",
-      "          7.9461,  35.1024,  30.7853, 103.5417,  87.2981,  86.6534,  98.6513,\n",
-      "        106.6006, 111.6050, 114.1279, 106.9345, 111.0942, 109.6016, 108.8976,\n",
-      "        110.6306, 110.3827, 111.3232, 111.7167, 108.3031, 120.6457, 115.2471,\n",
-      "         56.1384,  78.3315, 118.9768,  89.7832,  54.2503,  59.7365, 123.6478,\n",
-      "        111.6828, 109.9266, 109.8733, 112.2124, 113.8520, 108.5233, 112.2259,\n",
-      "        109.2845, 110.0845, 108.2134, 110.4483, 109.4512, 111.4890, 109.7823,\n",
-      "        109.9120, 111.3234, 115.0215,  90.3277,  80.7064,  82.1542,  86.2722,\n",
-      "         87.2883,  84.9555,  69.2120,  39.6530,  30.0943, 127.5223, 113.4482,\n",
-      "        112.3143, 110.4781, 107.1069, 110.5821, 111.2740, 108.3274, 110.6899,\n",
-      "        108.3221,  93.5543, 102.3717,  89.3224,  63.9828,  22.4297,  85.1455,\n",
-      "        114.8960, 118.2165, 113.9670, 109.7973, 114.5569, 112.2274, 113.8247,\n",
-      "        114.4186, 111.0402, 107.9849, 109.1699, 117.3042, 117.7653, 129.8295,\n",
-      "         75.2234,  71.8825,  81.1536,  78.9512,  67.2356,  86.7505, 112.3535,\n",
-      "         55.1426,  72.0614,  87.5249,  96.6403,  67.2997,  53.7101,  38.7315,\n",
-      "         74.5202,  77.5238, 118.9106, 111.0047, 112.5691, 111.4180, 116.8929,\n",
-      "         84.6783,  57.2854,  95.5630, 108.6804, 110.1798, 112.8093, 109.9764,\n",
-      "        107.6101, 107.4173, 106.7987, 112.3538, 114.7345, 105.8921, 107.8095,\n",
-      "        110.5967, 107.2152, 107.5562, 105.2277,  90.2570,  94.4678, 106.9261,\n",
-      "         65.8725,  72.8872, 122.7317,  71.7685,  74.4501, 113.5540, 115.0660,\n",
-      "        120.6388,  87.4753,  83.4393, 114.1268, 106.3288, 107.0924, 109.2912,\n",
-      "        108.5268, 115.5653, 121.4747, 134.8246, 128.3972,  81.2099,  31.7285,\n",
-      "         38.3064,  23.7214,  99.5045,  82.9006,  94.5993, 108.8351, 110.8995,\n",
-      "        111.4473, 108.8106, 109.6033, 112.7889, 109.4415, 106.8415, 110.8346,\n",
-      "        111.0896, 107.7405, 111.7494, 110.7133, 118.6566, 122.4672,  82.7998,\n",
-      "         73.4500, 122.0885,  80.4972,  77.7527,  41.5266, 124.2920, 111.6751,\n",
-      "        109.2331, 106.9916, 106.0134, 111.2993, 106.5430, 105.5421, 114.7304,\n",
-      "        112.2410, 111.9308, 111.4764, 110.0719, 111.3128, 114.5264, 111.1386,\n",
-      "        111.7140, 115.2950,  88.0611,  87.7572,  79.6572,  78.4904,  63.0559,\n",
-      "         57.3896,  40.7821,  29.7889, 126.4873, 103.3701, 108.3794, 108.6728,\n",
-      "        110.5782, 112.4979, 111.3177, 112.9048, 111.3295, 117.5621, 111.0223,\n",
-      "        103.8794, 107.1826,  79.8590,  67.4218, 122.0421,  69.0495,  77.5379,\n",
-      "        111.0098, 113.8234, 106.5886, 108.2616, 110.3318, 107.2616, 110.2424,\n",
-      "        111.7981, 110.5506, 112.2496, 109.8442, 116.1118, 122.3677, 127.9559,\n",
-      "         68.7210,  71.3428,  82.6628,  82.8543,  78.6262,  88.8417, 109.7905,\n",
-      "         56.8474,  76.2264,  94.2783,  80.3277,  24.1914,  35.2080,  72.5206,\n",
-      "        121.0522,  84.6527,  33.5005, 101.5342, 108.8922, 115.6766, 110.7329,\n",
-      "        112.8427, 108.2030, 103.1894, 107.3747, 111.0632, 111.6995, 109.3644,\n",
-      "        106.6135, 110.8481, 109.0985, 109.7252, 108.4149, 109.5322, 108.0788,\n",
-      "        122.0714,  65.6885,  72.8093, 119.5070,  70.8850,  66.4837, 107.6593,\n",
-      "        112.7209, 118.3089,  83.8482,  76.5000, 112.7879, 109.5721, 110.9378,\n",
-      "        112.3828, 112.9601, 119.6368, 125.5860, 134.9186, 125.9753,  74.0472,\n",
-      "         12.8310,  35.5575,  24.9569, 104.6094,  90.4956,  86.0001,  97.8643,\n",
-      "        106.6258, 111.0528, 111.8816, 108.2546, 111.4023, 107.7628, 109.5409,\n",
-      "        109.3361, 110.1201, 112.7749, 111.2605, 110.5440, 121.7805, 115.1731,\n",
-      "         54.9759,  86.6869, 116.9799,  92.1338,  57.6037,  61.4819, 126.4805,\n",
-      "        112.2019, 108.7171, 108.2455, 112.7420, 112.6010, 110.1959, 114.4454,\n",
-      "        113.2513, 110.7545, 112.4257, 108.1661, 112.8319, 111.0378, 109.7023,\n",
-      "        110.8708, 110.4858, 118.0347,  88.8207,  83.8960,  81.3224,  85.5224,\n",
-      "         85.5632,  84.1897,  68.1119,  31.3761,  33.1521, 121.5646, 111.7367,\n",
-      "        114.0089, 112.3497, 107.0742, 115.7913, 115.7609, 111.4699, 112.7758,\n",
-      "        108.1541,  95.3481, 103.1928,  92.2886,  62.8515,  14.7330,  86.1693,\n",
-      "        112.5185, 122.1810, 111.3435, 110.5465, 114.9372, 111.3945, 116.3358,\n",
-      "        112.4766, 109.2093, 105.9587, 107.6424, 117.1793, 118.7275, 130.1274,\n",
-      "         74.6730,  71.4876,  82.5067,  79.1199,  67.8072,  88.8368, 108.2450,\n",
-      "         58.0375,  72.4391,  90.4055,  94.9942,  66.0525,  57.3044,  35.3090,\n",
-      "         68.1124,  86.6283, 118.7885, 115.8535, 111.5811, 119.1711, 115.9900,\n",
-      "         85.7952,  56.1266,  96.1707, 106.1953, 110.8109, 110.6985, 115.4301,\n",
-      "        107.3008, 106.8103, 107.7239, 112.8359, 114.0797, 108.5937, 108.3584,\n",
-      "        112.6870, 105.4925, 101.5203,  99.4138,  88.5728,  93.3116, 111.7326,\n",
-      "         68.5240,  69.9135, 113.9542,  58.5835,  71.7443, 109.8292, 116.6997,\n",
-      "        120.1624,  88.2191,  84.0296, 115.9612, 109.9732, 107.4531, 111.2296,\n",
-      "        103.9778, 120.8039, 123.7737, 137.4931, 131.4899,  80.5465,  33.5904,\n",
-      "         37.3358,  18.8058, 100.6899,  84.3479,  95.4569, 106.1802, 110.0964,\n",
-      "        110.5790, 107.6638, 110.2508, 112.9348, 106.6451, 107.3207, 109.4746,\n",
-      "        110.2328, 109.5914, 110.9715, 113.7155, 118.0813, 124.1604,  84.5519,\n",
-      "         68.4181, 121.4536,  78.6830,  79.8273,  43.0262, 124.8496, 109.5191,\n",
-      "        110.0097, 105.9813, 109.9248, 111.4637, 108.3671, 104.8435, 113.4021,\n",
-      "        112.4530, 113.9043, 112.5367, 110.6399, 111.6033, 112.2119, 111.0056,\n",
-      "        111.0829, 111.4527,  85.4483,  82.7686,  81.2658,   0.0000,   0.0000])\n",
-      "Alpha tensor([ 0.0000, -2.4768, -1.8135,  0.9846,  1.0528,  0.9135,  0.8458,  0.8742,\n",
-      "         0.7471,  0.9542,  0.7303,  0.8200,  0.7924,  1.0518,  0.9065,  1.0275,\n",
-      "         2.5422, -0.0795,  1.2545,  1.9816,  0.7336,  0.8681,  0.8452,  0.9554,\n",
-      "         0.8413,  0.8281,  1.0279,  0.8229,  0.8721,  0.9070,  0.8650,  0.8860,\n",
-      "         0.6982,  0.6891,  0.4872,  3.1380,  1.3070,  1.2007,  1.2674,  1.4152,\n",
-      "         0.9347,  0.8873,  2.2478,  0.9992,  1.5107, -2.1846, -2.9639,  2.2534,\n",
-      "        -1.5325,  0.4022,  2.8071, -2.2437,  1.0252,  0.7858,  0.8749,  0.8127,\n",
-      "         0.8565,  1.0174,  0.8818,  0.8686,  0.8877,  0.8675,  0.9296,  0.9461,\n",
-      "         0.8130,  0.9869,  0.8483,  0.8922,  0.9276,  0.8988,  0.5536,  2.4848,\n",
-      "         1.0371,  0.3872,  2.6299,  1.1690,  0.6007,  0.9653,  0.5958,  1.9894,\n",
-      "         0.9206,  0.7224,  1.0220,  0.8175,  0.9218,  0.6737,  0.8245,  0.4688,\n",
-      "         0.2472,  0.6333, -2.9336, -3.0730, -1.9022, -2.1065,  1.2844,  1.0673,\n",
-      "         1.2744,  0.8841,  0.9427,  0.7141,  0.9501,  0.9202,  0.8127,  0.9169,\n",
-      "         0.8866,  0.8570,  0.8752,  0.8459,  0.8777,  0.9115,  0.5730,  0.9064,\n",
-      "         2.7465,  0.8160,  0.6410,  1.6533,  2.6773, -1.7639,  0.8978,  0.7734,\n",
-      "         0.9886,  0.8507,  0.7942,  0.8424,  0.9371,  0.8287,  0.9053,  0.8426,\n",
-      "         0.9569,  0.8222,  0.8749,  0.9201,  0.8427,  0.8510,  0.9190,  0.7010,\n",
-      "         1.7877,  0.6958,  1.9252, -2.5421, -0.8639,  1.4141,  2.7972, -1.7053,\n",
-      "        -1.8700,  0.7835,  0.9278,  0.8164,  0.8826,  0.8918,  0.8985,  0.8559,\n",
-      "         0.9285,  0.7308,  1.0689,  1.1470,  0.8735,  1.7871, -2.4752, -2.7286,\n",
-      "         0.8465,  0.7636,  0.7686,  0.9354,  0.7776,  0.8899,  0.7746,  0.8665,\n",
-      "         0.7959,  0.8477,  1.0474,  0.7394,  0.8116,  0.6633,  0.5595, -3.1324,\n",
-      "         1.2300,  1.3196,  1.3820,  1.5566,  0.7882,  0.9803,  1.9877,  1.2286,\n",
-      "         1.3425, -2.2984,  0.4441,  2.6729,  1.9213,  0.6148, -2.0514,  0.8180,\n",
-      "         0.9210,  0.7991,  0.8510,  0.7205,  2.0590, -2.5589,  0.9297,  0.9180,\n",
-      "         0.8015,  0.8718,  0.8953,  0.9501,  0.9043,  0.8468,  0.8354,  0.8375,\n",
-      "         0.9850,  0.8454,  0.8779,  0.9993,  0.8271,  1.0395,  1.1960,  1.0502,\n",
-      "         0.7468,  2.4272,  0.9705,  0.5442,  2.4543,  0.9884,  0.6457,  0.9667,\n",
-      "         0.5649,  1.8601,  0.7158,  0.9072,  1.0080,  0.8625,  0.8476,  0.9144,\n",
-      "         0.7043,  0.6211,  0.2664,  0.7095, -2.5762,  2.9030, -2.2988, -2.2312,\n",
-      "         1.4951,  1.0622,  1.0509,  0.7648,  0.9207,  0.8452,  0.9343,  0.8239,\n",
-      "         0.8326,  0.9728,  0.8599,  0.8748,  0.8995,  0.8440,  0.9057,  0.8048,\n",
-      "         0.7766,  0.5706, -3.0344,  0.0335,  1.2383,  1.3831, -3.0829, -1.7454,\n",
-      "         0.8981,  0.8059,  0.9439,  0.9450,  0.8667,  0.8598,  0.9929,  0.8706,\n",
-      "         0.7997,  0.8538,  0.8474,  0.9003,  0.8578,  0.8494,  0.7928,  0.8984,\n",
-      "         0.8461,  0.7809,  1.6585,  0.7537,  2.2789, -2.6396,  3.0751, -2.5849,\n",
-      "        -2.4982, -1.8324,  0.9389,  0.9351,  0.9286,  0.8636,  0.8385,  0.8564,\n",
-      "         0.8480,  0.8952,  0.7123,  0.8210,  0.9890,  0.8654,  1.0906,  2.4883,\n",
-      "        -0.0279,  1.1884,  1.9464,  0.8018,  0.8577,  0.8539,  0.9608,  0.8506,\n",
-      "         0.8726,  0.9780,  0.8130,  0.8609,  0.8653,  0.8647,  0.8723,  0.7341,\n",
-      "         0.6545,  0.5136, -3.0645,  1.2742,  1.2396,  1.2028,  1.4133,  0.9681,\n",
-      "         0.8156,  2.3940,  1.0349,  1.3954, -2.1915, -2.9762,  2.3824, -1.4724,\n",
-      "         0.3987,  2.9090, -2.5935,  1.0287,  0.7319,  0.9219,  0.8103,  0.8202,\n",
-      "         1.0241,  0.8951,  0.9103,  0.8321,  0.9030,  0.8364,  0.9504,  0.8526,\n",
-      "         0.9211,  0.8612,  0.8843,  0.9060,  0.9159,  0.6238,  2.4700,  0.9325,\n",
-      "         0.5656,  2.5666,  1.1221,  0.7034,  0.8849,  0.6521,  2.0085,  0.8238,\n",
-      "         0.8159,  0.9703,  0.8047,  0.9195,  0.6630,  0.8709,  0.3859,  0.3958,\n",
-      "         0.5206, -2.9009, -3.1086, -1.8157, -2.1632,  1.2303,  1.0965,  1.2291,\n",
-      "         0.8951,  0.9638,  0.7224,  0.9770,  0.8531,  0.8935,  0.9141,  0.8274,\n",
-      "         0.9505,  0.8084,  0.8496,  0.9015,  0.8562,  0.5749,  0.9445,  2.8211,\n",
-      "         0.6647,  0.7029,  1.5308,  2.6637, -1.6504,  0.8120,  0.8810,  0.9544,\n",
-      "         0.8516,  0.7858,  0.9061,  0.8463,  0.8125,  0.8572,  0.8268,  0.9593,\n",
-      "         0.7824,  0.9038,  0.8760,  0.8670,  0.8393,  0.8969,  0.6942,  1.7209,\n",
-      "         0.7854,  1.8233, -2.4964, -0.7850,  1.8933,  2.9262, -2.3746, -2.0759,\n",
-      "         1.0130,  0.7458,  0.9623,  0.7372,  0.9419,  0.7979,  0.7791,  0.9588,\n",
-      "         0.6847,  1.0373,  1.1351,  0.8748,  1.8342, -2.5201, -2.6840,  0.8149,\n",
-      "         0.7110,  0.7535,  0.9780,  0.7635,  0.8787,  0.8050,  0.7813,  0.9218,\n",
-      "         0.8403,  1.0116,  0.8161,  0.7691,  0.6838,  0.4681,  3.1336,  1.2850,\n",
-      "         1.2403,  1.3313,  1.5976,  0.8628,  0.8896,  2.2251,  1.0760,  1.4799,\n",
-      "        -1.8754, -0.2623,  2.9249,  2.2414,  0.0366, -1.4535,  0.6658,  0.9846,\n",
-      "         0.7101,  0.8465,  0.6793,  2.0846, -2.5900,  1.0111,  0.8874,  0.8602,\n",
-      "         0.8667,  0.7248,  1.0652,  0.8058,  1.0065,  0.7143,  0.8364,  1.0123,\n",
-      "         0.7630,  0.9303,  1.0192,  0.9491,  1.0092,  1.2320,  1.0947,  0.7533,\n",
-      "         2.6030,  0.9698,  0.6876,  2.5800,  1.0005,  0.7572,  0.8855,  0.5385,\n",
-      "         1.8302,  0.8317,  0.7007,  1.0917,  0.7942,  0.9178,  0.8546,  0.7828,\n",
-      "         0.4610,  0.3893,  0.5756, -2.5796,  2.9305, -2.1746, -2.3237,  1.3764,\n",
-      "         1.0891,  1.0636,  0.8198,  0.9155,  0.8055,  1.0209,  0.7666,  0.8630,\n",
-      "         0.9792,  0.8680,  0.9258,  0.8150,  0.9117,  0.8507,  0.8070,  0.7452,\n",
-      "         0.5760, -2.9436,  0.0154,  1.2891,  1.3049, -3.1369, -1.5997,  0.8620,\n",
-      "         0.8617,  0.9448,  0.9133,  0.8431,  0.8394,  1.0187,  0.8336,  0.8825,\n",
-      "         0.7521,  0.8720,  0.9155,  0.8023,  0.8536,  0.8596,  0.8915,  0.8547,\n",
-      "         0.8510,  1.6118,  0.8992,  2.1612,  0.0000,  0.0000])\n"
+      "Kappa:  tensor([  0.0000,   0.0000,  29.4452, 124.3686, 102.3605, 105.1655, 107.3162,\n",
+      "        111.5782, 113.1725, 113.7545, 113.4106, 114.2164, 116.8045, 104.4386,\n",
+      "        104.9213, 102.4106,  84.3757,  71.5867, 122.8545,  66.6200,  76.8520,\n",
+      "        110.8692, 113.7741, 109.5457, 109.9186, 110.1803, 107.4435, 106.8849,\n",
+      "        111.2042, 110.0257, 109.5954, 109.5770, 116.5330, 121.7168, 129.2709,\n",
+      "         67.6034,  70.8772,  86.2147,  81.8529,  75.6061,  90.3254, 109.3141,\n",
+      "         58.3846,  74.0334,  95.8026,  80.0438,  27.2018,  36.8015,  75.7786,\n",
+      "        112.4792,  83.7933,  48.7484, 108.6910, 110.3211, 113.5658, 112.2140,\n",
+      "        111.9837, 106.3771, 105.7953, 108.6027, 109.4749, 112.2587, 105.7999,\n",
+      "        106.2173, 109.5791, 108.2811, 108.0186, 109.0980, 107.6228, 110.0023,\n",
+      "        121.9857,  73.7189,  73.5920, 120.6167,  66.8503,  68.7163, 106.9677,\n",
+      "        118.6948, 116.4287,  83.6626,  74.6209, 113.9280, 108.6968, 107.7958,\n",
+      "        112.9154, 113.7857, 121.0273, 125.8149, 134.0292, 124.2631,  74.0040,\n",
+      "          7.9420,  35.1083,  30.7914, 103.5490,  87.2995,  86.6578,  98.6479,\n",
+      "        106.6020, 111.5976, 114.1221, 106.9308, 111.0820, 109.5989, 108.8881,\n",
+      "        110.6327, 110.3807, 111.3263, 111.7163, 108.3039, 120.6460, 115.2387,\n",
+      "         56.1405,  78.3323, 118.9786,  89.7774,  54.2490,  59.7364, 123.6486,\n",
+      "        111.6888, 109.9301, 109.8677, 112.2128, 113.8482, 108.5114, 112.2281,\n",
+      "        109.2737, 110.0861, 108.2194, 110.4529, 109.4557, 111.4844, 109.7848,\n",
+      "        109.9008, 111.3323, 115.0153,  90.3321,  80.7043,  82.1504,  86.2720,\n",
+      "         87.2934,  84.9535,  69.2108,  39.6504,  30.0937, 127.5169, 113.4369,\n",
+      "        112.3019, 110.4729, 107.1005, 110.5840, 111.2768, 108.3251, 110.6971,\n",
+      "        108.3146,  93.5624, 102.3668,  89.3321,  63.9790,  22.4254,  85.1417,\n",
+      "        114.8967, 118.2151, 113.9653, 109.7958, 114.5515, 112.2329, 113.8213,\n",
+      "        114.4161, 111.0322, 107.9713, 109.1654, 117.2920, 117.7615, 129.8250,\n",
+      "         75.2088,  71.8777,  81.1670,  78.9547,  67.2388,  86.7595, 112.3475,\n",
+      "         55.1522,  72.0690,  87.5263,  96.6408,  67.2954,  53.7085,  38.7398,\n",
+      "         74.5141,  77.5260, 118.9177, 111.0021, 112.5657, 111.4128, 116.8910,\n",
+      "         84.6676,  57.2858,  95.5644, 108.6854, 110.1830, 112.8179, 109.9710,\n",
+      "        107.6189, 107.4156, 106.8071, 112.3577, 114.7365, 105.8917, 107.8107,\n",
+      "        110.5926, 107.2135, 107.5485, 105.2241,  90.2548,  94.4620, 106.9309,\n",
+      "         65.8641,  72.8784, 122.7250,  71.7637,  74.4414, 113.5534, 115.0589,\n",
+      "        120.6483,  87.4814,  83.4399, 114.1236, 106.3206, 107.0970, 109.2812,\n",
+      "        108.5372, 115.5591, 121.4693, 134.8265, 128.3885,  81.2117,  31.7297,\n",
+      "         38.3107,  23.7137,  99.5002,  82.9109,  94.5869, 108.8382, 110.8891,\n",
+      "        111.4456, 108.8123, 109.6006, 112.7954, 109.4395, 106.8459, 110.8349,\n",
+      "        111.0942, 107.7398, 111.7465, 110.7079, 118.6557, 122.4717,  82.7955,\n",
+      "         73.4489, 122.0826,  80.5036,  77.7440,  41.5167, 124.2869, 111.6792,\n",
+      "        109.2399, 106.9950, 106.0186, 111.2928, 106.5566, 105.5396, 114.7271,\n",
+      "        112.2458, 111.9217, 111.4784, 110.0751, 111.3186, 114.5204, 111.1401,\n",
+      "        111.7100, 115.2878,  88.0681,  87.7466,  79.6632,  78.4938,  63.0532,\n",
+      "         57.3877,  40.7848,  29.7910, 126.4864, 103.3695, 108.3819, 108.6733,\n",
+      "        110.5776, 112.4978, 111.3139, 112.9073, 111.3377, 117.5661, 111.0254,\n",
+      "        103.8846, 107.1842,  79.8694,  67.4254, 122.0520,  69.0583,  77.5331,\n",
+      "        111.0134, 113.8138, 106.5949, 108.2526, 110.3287, 107.2449, 110.2363,\n",
+      "        111.7854, 110.5423, 112.2503, 109.8368, 116.1135, 122.3657, 127.9525,\n",
+      "         68.7193,  71.3466,  82.6621,  82.8563,  78.6296,  88.8570, 109.7955,\n",
+      "         56.8601,  76.2219,  94.2776,  80.3246,  24.1925,  35.2117,  72.5125,\n",
+      "        121.0505,  84.6559,  33.4994, 101.5312, 108.8929, 115.6663, 110.7305,\n",
+      "        112.8359, 108.1926, 103.1844, 107.3720, 111.0626, 111.7052, 109.3754,\n",
+      "        106.6239, 110.8514, 109.0949, 109.7291, 108.4103, 109.5334, 108.0790,\n",
+      "        122.0732,  65.6744,  72.8142, 119.5030,  70.8820,  66.4881, 107.6618,\n",
+      "        112.7306, 118.3036,  83.8566,  76.4978, 112.7944, 109.5748, 110.9455,\n",
+      "        112.3806, 112.9551, 119.6298, 125.5823, 134.9212, 125.9777,  74.0451,\n",
+      "         12.8238,  35.5617,  24.9626, 104.6106,  90.4906,  85.9967,  97.8541,\n",
+      "        106.6222, 111.0453, 111.8815, 108.2535, 111.4015, 107.7559, 109.5380,\n",
+      "        109.3212, 110.1219, 112.7612, 111.2595, 110.5335, 121.7879, 115.1693,\n",
+      "         54.9851,  86.6916, 116.9939,  92.1268,  57.6106,  61.4862, 126.4773,\n",
+      "        112.1987, 108.7125, 108.2527, 112.7414, 112.6068, 110.2034, 114.4493,\n",
+      "        113.2548, 110.7587, 112.4181, 108.1768, 112.8213, 111.0445, 109.6948,\n",
+      "        110.8729, 110.4764, 118.0310,  88.8105,  83.8834,  81.3157,  85.5275,\n",
+      "         85.5625,  84.1886,  68.1180,  31.3709,  33.1545, 121.5646, 111.7370,\n",
+      "        114.0073, 112.3546, 107.0779, 115.7818, 115.7658, 111.4645, 112.7774,\n",
+      "        108.1568,  95.3530, 103.1948,  92.2902,  62.8486,  14.7445,  86.1638,\n",
+      "        112.5176, 122.1774, 111.3493, 110.5394, 114.9414, 111.3867, 116.3332,\n",
+      "        112.4701, 109.2141, 105.9539, 107.6427, 117.1809, 118.7265, 130.1242,\n",
+      "         74.6725,  71.4855,  82.5081,  79.1204,  67.8084,  88.8452, 108.2482,\n",
+      "         58.0370,  72.4352,  90.4025,  94.9953,  66.0537,  57.3020,  35.3184,\n",
+      "         68.1088,  86.6186, 118.7876, 115.8533, 111.5778, 119.1641, 115.9867,\n",
+      "         85.7971,  56.1209,  96.1703, 106.1886, 110.8123, 110.6988, 115.4252,\n",
+      "        107.3056, 106.8170, 107.7311, 112.8368, 114.0857, 108.5903, 108.3581,\n",
+      "        112.6980, 105.4932, 101.5349,  99.4108,  88.5853,  93.3055, 111.7297,\n",
+      "         68.5167,  69.9066, 113.9631,  58.5684,  71.7351, 109.8313, 116.6967,\n",
+      "        120.1699,  88.2144,  84.0390, 115.9588, 109.9733, 107.4564, 111.2211,\n",
+      "        103.9748, 120.8010, 123.7707, 137.4949, 131.4860,  80.5471,  33.5931,\n",
+      "         37.3247,  18.8009, 100.6905,  84.3534,  95.4535, 106.1850, 110.0926,\n",
+      "        110.5705, 107.6609, 110.2489, 112.9340, 106.6505, 107.3167, 109.4810,\n",
+      "        110.2208, 109.5875, 110.9688, 113.7061, 118.0853, 124.1593,  84.5591,\n",
+      "         68.4251, 121.4505,  78.6792,  79.8214,  43.0172, 124.8438, 109.5220,\n",
+      "        110.0105, 105.9807, 109.9260, 111.4670, 108.3692, 104.8462, 113.4009,\n",
+      "        112.4410, 113.8966, 112.5260, 110.6384, 111.6085, 112.2110, 111.0163,\n",
+      "        111.0780, 111.4477,  85.4452,  82.7611,  81.2657,   0.0000,   0.0000])\n",
+      "Alpha tensor([ 0.0000, -2.4767, -1.8137,  0.9845,  1.0530,  0.9134,  0.8459,  0.8743,\n",
+      "         0.7471,  0.9543,  0.7302,  0.8200,  0.7925,  1.0518,  0.9065,  1.0274,\n",
+      "         2.5421, -0.0797,  1.2547,  1.9817,  0.7334,  0.8684,  0.8448,  0.9557,\n",
+      "         0.8410,  0.8284,  1.0277,  0.8229,  0.8718,  0.9070,  0.8649,  0.8861,\n",
+      "         0.6979,  0.6893,  0.4872,  3.1380,  1.3071,  1.2007,  1.2675,  1.4149,\n",
+      "         0.9349,  0.8872,  2.2476,  0.9992,  1.5108, -2.1848, -2.9639,  2.2535,\n",
+      "        -1.5325,  0.4023,  2.8076, -2.2437,  1.0250,  0.7859,  0.8745,  0.8128,\n",
+      "         0.8563,  1.0173,  0.8819,  0.8685,  0.8876,  0.8675,  0.9296,  0.9464,\n",
+      "         0.8129,  0.9869,  0.8484,  0.8921,  0.9276,  0.8988,  0.5535,  2.4848,\n",
+      "         1.0371,  0.3872,  2.6298,  1.1691,  0.6008,  0.9654,  0.5958,  1.9895,\n",
+      "         0.9205,  0.7226,  1.0220,  0.8177,  0.9216,  0.6738,  0.8244,  0.4688,\n",
+      "         0.2469,  0.6336, -2.9338, -3.0731, -1.9021, -2.1063,  1.2842,  1.0675,\n",
+      "         1.2741,  0.8843,  0.9427,  0.7140,  0.9503,  0.9203,  0.8126,  0.9171,\n",
+      "         0.8868,  0.8570,  0.8748,  0.8461,  0.8776,  0.9115,  0.5731,  0.9066,\n",
+      "         2.7466,  0.8159,  0.6411,  1.6533,  2.6772, -1.7638,  0.8977,  0.7734,\n",
+      "         0.9886,  0.8506,  0.7941,  0.8426,  0.9372,  0.8285,  0.9057,  0.8424,\n",
+      "         0.9569,  0.8220,  0.8751,  0.9200,  0.8427,  0.8511,  0.9189,  0.7012,\n",
+      "         1.7875,  0.6959,  1.9252, -2.5421, -0.8640,  1.4141,  2.7971, -1.7047,\n",
+      "        -1.8703,  0.7833,  0.9281,  0.8164,  0.8828,  0.8918,  0.8985,  0.8558,\n",
+      "         0.9284,  0.7310,  1.0688,  1.1470,  0.8735,  1.7871, -2.4753, -2.7288,\n",
+      "         0.8465,  0.7635,  0.7689,  0.9352,  0.7778,  0.8900,  0.7745,  0.8667,\n",
+      "         0.7957,  0.8481,  1.0474,  0.7395,  0.8118,  0.6633,  0.5597, -3.1325,\n",
+      "         1.2299,  1.3197,  1.3817,  1.5566,  0.7882,  0.9803,  1.9878,  1.2283,\n",
+      "         1.3423, -2.2988,  0.4446,  2.6727,  1.9214,  0.6146, -2.0513,  0.8181,\n",
+      "         0.9210,  0.7991,  0.8512,  0.7204,  2.0591, -2.5587,  0.9295,  0.9179,\n",
+      "         0.8016,  0.8717,  0.8954,  0.9498,  0.9047,  0.8463,  0.8356,  0.8375,\n",
+      "         0.9849,  0.8456,  0.8777,  0.9996,  0.8272,  1.0393,  1.1962,  1.0500,\n",
+      "         0.7470,  2.4272,  0.9708,  0.5438,  2.4546,  0.9886,  0.6457,  0.9665,\n",
+      "         0.5650,  1.8601,  0.7157,  0.9071,  1.0081,  0.8627,  0.8475,  0.9144,\n",
+      "         0.7045,  0.6209,  0.2665,  0.7096, -2.5762,  2.9030, -2.2988, -2.2315,\n",
+      "         1.4952,  1.0621,  1.0510,  0.7648,  0.9207,  0.8453,  0.9342,  0.8241,\n",
+      "         0.8325,  0.9728,  0.8598,  0.8750,  0.8993,  0.8441,  0.9058,  0.8048,\n",
+      "         0.7765,  0.5704, -3.0346,  0.0335,  1.2383,  1.3833, -3.0827, -1.7459,\n",
+      "         0.8982,  0.8058,  0.9437,  0.9452,  0.8664,  0.8599,  0.9927,  0.8707,\n",
+      "         0.7997,  0.8538,  0.8473,  0.9004,  0.8576,  0.8496,  0.7928,  0.8984,\n",
+      "         0.8463,  0.7809,  1.6586,  0.7535,  2.2789, -2.6393,  3.0752, -2.5848,\n",
+      "        -2.4985, -1.8321,  0.9389,  0.9351,  0.9285,  0.8637,  0.8385,  0.8564,\n",
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      ]
     }
    ],
@@ -10435,7 +10434,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 15,
+   "execution_count": 46,
    "metadata": {},
    "outputs": [
     {
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           ],
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   },
   {
    "cell_type": "code",
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+   "execution_count": 49,
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        "tensor(True)"
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-     "execution_count": 18,
+     "execution_count": 49,
      "metadata": {},
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@@ -355867,7 +355863,7 @@
   },
   {
    "cell_type": "code",
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+   "execution_count": 50,
    "metadata": {},
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     {
@@ -355876,7 +355872,7 @@
        "True"
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-     "execution_count": 19,
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@@ -355896,14 +355892,14 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 20,
+   "execution_count": 51,
    "metadata": {},
    "outputs": [
     {
      "name": "stdout",
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      "text": [
-      "DataProteinBatch(fill_value=[3], atom_list=[3], residue_type=[1159], batch=[1159], x=[1159, 37, 3], id=[3], chains=[1159], residues=[3], ptr=[4], residue_id=[3])\n"
+      "DataProteinBatch(fill_value=[3], atom_list=[3], residue_type=[1159], id=[3], residue_id=[3], chains=[1159], coords=[1159, 37, 3], residues=[3])\n"
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   },
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    "cell_type": "code",
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           ],
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   },
   {
    "cell_type": "code",
-   "execution_count": 22,
+   "execution_count": 53,
    "metadata": {},
    "outputs": [
     {
      "data": {
       "text/plain": [
-       "[Protein(fill_value=[1], atom_list=[37], residue_type=[174], x=[174, 37, 3], id='3eiy', chains=[174], residues=[174], residue_id=[174]),\n",
-       " Protein(fill_value=[1], atom_list=[37], residue_type=[574], x=[574, 37, 3], id='4hhb', chains=[574], residues=[574], residue_id=[574]),\n",
-       " Protein(fill_value=[1], atom_list=[37], residue_type=[411], x=[411, 37, 3], id='1a0q', chains=[411], residues=[411], residue_id=[411])]"
+       "[Protein(fill_value=[1], atom_list=[37], residue_type=[174], id='3eiy', residue_id=[174], chains=[174], coords=[174, 37, 3], residues=[174]),\n",
+       " Protein(fill_value=[1], atom_list=[37], residue_type=[574], id='4hhb', residue_id=[574], chains=[574], coords=[574, 37, 3], residues=[574]),\n",
+       " Protein(fill_value=[1], atom_list=[37], residue_type=[411], id='1a0q', residue_id=[411], chains=[411], coords=[411, 37, 3], residues=[411])]"
       ]
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-     "execution_count": 22,
+     "execution_count": 53,
      "metadata": {},
      "output_type": "execute_result"
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@@ -375499,7 +375494,7 @@
   },
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+   "execution_count": 54,
    "metadata": {},
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        ],
@@ -382103,11 +382098,10 @@
           ],
           "scatter": [
            {
-            "marker": {
-             "colorbar": {
-              "outlinewidth": 0,
-              "ticks": ""
-             }
+            "fillpattern": {
+             "fillmode": "overlay",
+             "size": 10,
+             "solidity": 0.2
             },
             "type": "scatter"
            }
@@ -382559,7 +382553,7 @@
     "from graphein.protein.tensor.plot import plot_structure\n",
     "\n",
     "def single_plot(protein: gpt.Protein):\n",
-    "    return plot_structure(protein.x, lines=False)\n",
+    "    return plot_structure(protein.coords, lines=False)\n",
     "\n",
     "plots = batch.protein_apply(single_plot)\n",
     "plots[2]"
@@ -382575,7 +382569,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 30,
+   "execution_count": 55,
    "metadata": {},
    "outputs": [
     {
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+          25.619,
+          25.996,
+          26.129,
+          21.518,
+          21.141,
+          20.703,
+          18.951,
+          14.586,
+          12.398,
+          16.348,
+          0.00001,
+          14.876,
+          19.028,
+          17.936,
+          21.332,
+          25.978,
+          22.532,
+          19.014,
+          22.712,
+          24.814,
+          0.00001,
+          18.357,
+          15.729,
+          15.846,
+          20.995,
+          21.249,
+          18.037,
+          20.573,
+          0.00001,
+          22.983,
+          21.488,
+          25.639,
+          28.975,
+          0.00001,
+          26.421,
+          31.037,
+          31.167,
+          28.955,
+          0.00001,
+          35.854,
+          33.839,
+          34.515,
+          39.672,
+          40.132,
+          36.253,
+          36.033,
+          34.513,
+          0.00001,
+          31.498,
+          30.151,
+          27.947,
+          23.607,
+          25.116,
+          27.687,
+          23.35,
+          21.025,
+          24.217,
+          24.148,
+          19.762,
+          16.984,
+          19.915,
+          20.025,
+          24.231,
+          27.274,
+          30.312,
+          31.921,
+          28.384,
+          31.588,
+          35.588,
+          32.633,
+          31.03,
+          0.00001,
+          37.703,
+          33.347,
+          34.628,
+          39.833,
+          37.464,
+          34.421,
+          38.582,
+          41.582,
+          37.294,
+          36.315,
+          41.07,
+          0.00001,
+          47.683,
+          44.74,
+          43.886,
+          49.692,
+          51.109,
+          51.245,
+          46.221,
+          45.723,
+          48.747,
+          45.91,
+          41.726,
+          43.772,
+          44.403,
+          39.979,
+          37.643,
+          40.592,
+          0.00001,
+          34.539,
+          34.985,
+          36.79,
+          33.73,
+          30.122,
+          32.154,
+          32.578,
+          27.501,
+          28.272,
+          26.208
          ]
         }
        ],
@@ -401131,11 +395124,10 @@
           ],
           "scatter": [
            {
-            "marker": {
-             "colorbar": {
-              "outlinewidth": 0,
-              "ticks": ""
-             }
+            "fillpattern": {
+             "fillmode": "overlay",
+             "size": 10,
+             "solidity": 0.2
             },
             "type": "scatter"
            }
@@ -401599,7 +395591,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 32,
+   "execution_count": 57,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -401618,15 +395610,15 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 33,
+   "execution_count": 58,
    "metadata": {},
    "outputs": [
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "Protein(fill_value=1e-05, atom_list=[37], residue_type=[195], x=[195, 37, 3], id='1hcn', chains=[195], residues=[195], residue_id=[195])\n",
-      "Protein(fill_value=1e-05, atom_list=[37], residue_type=[195], x=[195, 37, 3], id='1hcn', chains=[195], residues=[195], residue_id=[195])\n"
+      "Protein(fill_value=1e-05, atom_list=[37], residue_type=[574], id='4hhb', residue_id=[574], chains=[574], coords=[574, 37, 3], residues=[574])\n",
+      "Protein(fill_value=1e-05, atom_list=[37], residue_type=[574], id='4hhb', residue_id=[574], chains=[574], coords=[574, 37, 3], residues=[574])\n"
      ]
     }
    ],
@@ -401637,15 +395629,15 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 34,
+   "execution_count": 59,
    "metadata": {},
    "outputs": [
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "DataProteinBatch(fill_value=[16], atom_list=[16], residue_type=[5663], batch=[5663], x=[5663, 37, 3], id=[16], chains=[5663], residues=[16], ptr=[17], residue_id=[16])\n",
-      "DataProteinBatch(fill_value=[16], atom_list=[16], residue_type=[5663], batch=[5663], x=[5663, 37, 3], id=[16], chains=[5663], residues=[16], ptr=[17], residue_id=[16])\n"
+      "DataProteinBatch(fill_value=[16], atom_list=[16], residue_type=[5395], id=[16], residue_id=[16], chains=[5395], coords=[5395, 37, 3], residues=[16])\n",
+      "DataProteinBatch(fill_value=[16], atom_list=[16], residue_type=[5395], id=[16], residue_id=[16], chains=[5395], coords=[5395, 37, 3], residues=[16])\n"
      ]
     }
    ],
@@ -401666,7 +395658,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 35,
+   "execution_count": 60,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -401680,7 +395672,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 36,
+   "execution_count": 61,
    "metadata": {},
    "outputs": [
     {
@@ -401735,15 +395727,15 @@
        "      \n",
        "      N\n",
        "      \n",
-       "      SER\n",
+       "      GLN\n",
        "      \n",
        "      A\n",
        "      1\n",
        "      \n",
        "      ...\n",
-       "      2.527\n",
-       "      54.656\n",
-       "      -1.667\n",
+       "      25.569\n",
+       "      27.140\n",
+       "      -2.829\n",
        "      1.0\n",
        "      0.0\n",
        "      \n",
@@ -401759,15 +395751,15 @@
        "      \n",
        "      CA\n",
        "      \n",
-       "      SER\n",
+       "      GLN\n",
        "      \n",
        "      A\n",
        "      1\n",
        "      \n",
        "      ...\n",
-       "      3.259\n",
-       "      54.783\n",
-       "      -0.368\n",
+       "      26.022\n",
+       "      27.178\n",
+       "      -1.417\n",
        "      1.0\n",
        "      0.0\n",
        "      \n",
@@ -401783,15 +395775,15 @@
        "      \n",
        "      C\n",
        "      \n",
-       "      SER\n",
+       "      GLN\n",
        "      \n",
        "      A\n",
        "      1\n",
        "      \n",
        "      ...\n",
-       "      4.127\n",
-       "      53.553\n",
-       "      -0.105\n",
+       "      25.202\n",
+       "      26.176\n",
+       "      -0.607\n",
        "      1.0\n",
        "      0.0\n",
        "      \n",
@@ -401807,15 +395799,15 @@
        "      \n",
        "      O\n",
        "      \n",
-       "      SER\n",
+       "      GLN\n",
        "      \n",
        "      A\n",
        "      1\n",
        "      \n",
        "      ...\n",
-       "      5.274\n",
-       "      53.451\n",
-       "      -0.594\n",
+       "      24.418\n",
+       "      25.401\n",
+       "      -1.149\n",
        "      1.0\n",
        "      0.0\n",
        "      \n",
@@ -401831,15 +395823,15 @@
        "      \n",
        "      CB\n",
        "      \n",
-       "      SER\n",
+       "      GLN\n",
        "      \n",
        "      A\n",
        "      1\n",
        "      \n",
        "      ...\n",
-       "      2.273\n",
-       "      54.944\n",
-       "      0.792\n",
+       "      25.856\n",
+       "      28.603\n",
+       "      -0.862\n",
        "      1.0\n",
        "      0.0\n",
        "      \n",
@@ -401855,18 +395847,18 @@
       ],
       "text/plain": [
        "  record_name  atom_number blank_1 atom_name alt_loc residue_name blank_2  \\\n",
-       "0        ATOM            1                 N                  SER           \n",
-       "1        ATOM            2                CA                  SER           \n",
-       "2        ATOM            3                 C                  SER           \n",
-       "3        ATOM            4                 O                  SER           \n",
-       "4        ATOM            5                CB                  SER           \n",
+       "0        ATOM            1                 N                  GLN           \n",
+       "1        ATOM            2                CA                  GLN           \n",
+       "2        ATOM            3                 C                  GLN           \n",
+       "3        ATOM            4                 O                  GLN           \n",
+       "4        ATOM            5                CB                  GLN           \n",
        "\n",
        "  chain_id  residue_number insertion  ... x_coord  y_coord  z_coord  \\\n",
-       "0        A               1            ...   2.527   54.656   -1.667   \n",
-       "1        A               1            ...   3.259   54.783   -0.368   \n",
-       "2        A               1            ...   4.127   53.553   -0.105   \n",
-       "3        A               1            ...   5.274   53.451   -0.594   \n",
-       "4        A               1            ...   2.273   54.944    0.792   \n",
+       "0        A               1            ...  25.569   27.140   -2.829   \n",
+       "1        A               1            ...  26.022   27.178   -1.417   \n",
+       "2        A               1            ...  25.202   26.176   -0.607   \n",
+       "3        A               1            ...  24.418   25.401   -1.149   \n",
+       "4        A               1            ...  25.856   28.603   -0.862   \n",
        "\n",
        "   occupancy  b_factor  blank_4 segment_id element_symbol charge  line_idx  \n",
        "0        1.0       0.0                                  N    0.0         0  \n",
@@ -401878,7 +395870,7 @@
        "[5 rows x 21 columns]"
       ]
      },
-     "execution_count": 36,
+     "execution_count": 61,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -401900,7 +395892,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 37,
+   "execution_count": 62,
    "metadata": {},
    "outputs": [
     {
@@ -402098,16 +396090,14 @@
        "[5 rows x 21 columns]"
       ]
      },
-     "execution_count": 37,
+     "execution_count": 62,
      "metadata": {},
      "output_type": "execute_result"
     }
    ],
    "source": [
-    "import torch\n",
     "import graphein.protein.tensor as gpt\n",
     "\n",
-    "# Save a protein\n",
     "protein = gpt.data.get_random_protein()\n",
     "df = protein.to_dataframe()\n",
     "df.head()"
@@ -402130,7 +396120,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.8.13"
+   "version": "3.9.16"
   },
   "orig_nbformat": 4,
   "vscode": {
diff --git a/tests/datasets/__init__.py b/tests/datasets/__init__.py
new file mode 100644
index 00000000..e69de29b
diff --git a/tests/datasets/pdb_data.py b/tests/datasets/pdb_data.py
new file mode 100644
index 00000000..c970be57
--- /dev/null
+++ b/tests/datasets/pdb_data.py
@@ -0,0 +1,115 @@
+import copy
+import functools
+import math
+
+import pandas as pd
+import pytest
+
+from graphein.datasets import PDBManager
+from graphein.protein.utils import read_fasta
+
+
+@functools.lru_cache()
+def init_class() -> PDBManager:
+    return PDBManager("tmp/")
+
+
+def assert_frame_not_equal(*args, **kwargs):
+    try:
+        pd.testing.assert_frame_equal(*args, **kwargs)
+    except AssertionError:
+        # frames are not equal
+        pass
+    else:
+        # frames are equal
+        raise AssertionError
+
+
+def test_initialisation():
+    manager = init_class()
+    assert len(manager.df) == manager.get_num_chains()
+    assert manager.get_longest_chain() > 16180
+    assert manager.get_shortest_chain() < 2
+    assert manager.get_num_unique_pdbs() > 201762
+    assert len(manager.get_unique_pdbs()) == manager.get_num_unique_pdbs()
+    assert set(manager.df.columns) == {
+        "id",
+        "pdb",
+        "chain",
+        "length",
+        "molecule_type",
+        "name",
+        "sequence",
+        "ligands",
+        "source",
+        "resolution",
+        "experiment_type",
+        "deposition_date",
+        "split",
+    }
+    assert set(manager.get_experiment_types()) == {
+        "diffraction",
+        "NMR",
+        "EM",
+        "other",
+    }
+
+
+def test_sample():
+    manager = copy.deepcopy(init_class())
+    manager.sample(n=10, update=True)
+    assert len(manager.df) == 10
+
+    manager = copy.deepcopy(init_class())
+    num_examples = len(manager.df)
+    manager.sample(frac=0.01, update=True)
+    assert len(manager.df) == math.ceil(num_examples * 0.01)
+
+
+def test_molecule_type():
+    manager = init_class()
+    protein = manager.molecule_type("protein")
+    assert protein.molecule_type.unique() == ["protein"]
+
+    dna = manager.molecule_type("na")
+    assert dna.molecule_type.unique() == ["na"]
+
+
+def test_to_csv():
+    manager = copy.deepcopy(init_class())
+    manager.sample(n=10, update=True)
+    manager.to_csv("tmp/out.csv")
+    csv = pd.read_csv("tmp/out.csv", keep_default_na=False, na_values=["N/A"])
+    pd.testing.assert_frame_equal(
+        csv.reset_index(drop=True), manager.df.reset_index(drop=True)
+    )
+
+
+def test_reset():
+    manager = copy.deepcopy(init_class())
+    manager.sample(n=10, update=True)
+    assert_frame_not_equal(manager.df, manager.source)
+    manager.reset()
+    pd.testing.assert_frame_equal(manager.df, manager.source)
+
+
+def test_to_fasta():
+    manager = copy.deepcopy(init_class())
+    manager.sample(n=10, update=True)
+    manager.to_fasta("tmp/out.fasta")
+
+    fasta = read_fasta("tmp/out.fasta")
+    for k, v in fasta.items():
+        assert v == manager.df[manager.df.id == k].sequence.values[0]
+    assert len(fasta) == len(manager.df)
+
+
+def test_experiment_type():
+    manager = init_class()
+    diffraction = manager.experiment_type("diffraction")
+    print(diffraction)
+    assert diffraction.experiment_type.unique() == ["diffraction"]
+    nmr = manager.experiment_type("NMR")
+    assert nmr.experiment_type.unique() == ["NMR"]
+    em = manager.experiment_type("EM")
+    assert em.experiment_type.unique() == ["EM"]
diff --git a/tests/molecule/test_graphs.py b/tests/molecule/test_graphs.py
index a7701bab..ecacb6ca 100644
--- a/tests/molecule/test_graphs.py
+++ b/tests/molecule/test_graphs.py
@@ -7,12 +7,14 @@
 
 from graphein.molecule.config import MoleculeGraphConfig
 from graphein.molecule.graphs import construct_graph
-from graphein.utils.utils import import_message
+from graphein.utils.dependencies import import_message
 
 try:
     import rdkit
 except ImportError:
-    import_message("graphein.molecule.graphs", "rdkit", "rdkit", True)
+    import_message(
+        "graphein.molecule.graphs", "rdkit", "rdkit", True, extras=True
+    )
 
 config = MoleculeGraphConfig()
 
diff --git a/tests/protein/tensor/test_geometry.py b/tests/protein/tensor/test_geometry.py
index 121bf2b6..5aa37c29 100644
--- a/tests/protein/tensor/test_geometry.py
+++ b/tests/protein/tensor/test_geometry.py
@@ -73,18 +73,20 @@ def rmsd(x, y):
 
 def test_idealise_backbone():
     protein = gpt.Protein().from_pdb_code(pdb_code="5caj", chain_selection="A")
-    protein.x = protein.x[:20, :, :]
+    protein.coords = protein.coords[:20, :, :]
 
     ideal = protein.idealize_backbone(n_iter=100)
 
-    IDEAL_BL = torch.tensor(IDEAL_BB_BOND_LENGTHS, device=protein.x.device)
-    IDEAL_BA = torch.tensor(IDEAL_BB_BOND_ANGLES, device=protein.x.device)
+    IDEAL_BL = torch.tensor(
+        IDEAL_BB_BOND_LENGTHS, device=protein.coords.device
+    )
+    IDEAL_BA = torch.tensor(IDEAL_BB_BOND_ANGLES, device=protein.coords.device)
 
     ideal_bl = IDEAL_BL - get_backbone_bond_lengths(ideal[:, :4, :])
-    true_bl = IDEAL_BL - get_backbone_bond_lengths(protein.x[:, :4, :])
+    true_bl = IDEAL_BL - get_backbone_bond_lengths(protein.coords[:, :4, :])
 
     ideal_ba = IDEAL_BA - get_backbone_bond_angles(ideal[:, :4, :])
-    true_ba = IDEAL_BA - get_backbone_bond_angles(protein.x[:, :4, :])
+    true_ba = IDEAL_BA - get_backbone_bond_angles(protein.coords[:, :4, :])
 
     assert torch.mean(torch.abs(ideal_ba)) < torch.mean(
         torch.abs(true_ba)
diff --git a/tests/protein/tensor/test_io.py b/tests/protein/tensor/test_io.py
index 48352f59..485692c8 100644
--- a/tests/protein/tensor/test_io.py
+++ b/tests/protein/tensor/test_io.py
@@ -83,7 +83,7 @@ def test_protein_df_to_tensor():  # sourcery skip: extract-duplicate-method
 
 def test_to_pdb():
     protein = Protein().from_pdb_code("4hhb")
-    to_pdb(protein.x, "test.pdb")
+    to_pdb(protein.coords, "test.pdb")
     assert os.path.exists("test.pdb"), "File does not exist"
 
     ppdb1 = PandasPdb().read_pdb("test.pdb")
diff --git a/tests/protein/test_graphs.py b/tests/protein/test_graphs.py
index ae575116..177da920 100644
--- a/tests/protein/test_graphs.py
+++ b/tests/protein/test_graphs.py
@@ -47,7 +47,7 @@
     construct_graphs_mp,
     read_pdb_to_dataframe,
 )
-from graphein.protein.utils import is_tool
+from graphein.utils.dependencies import is_tool
 
 DATA_PATH = Path(__file__).resolve().parent / "test_data" / "4hhb.pdb"
 
diff --git a/tests/protein/test_subgraphs.py b/tests/protein/test_subgraphs.py
index 0e6c3a0e..d3ddc65b 100644
--- a/tests/protein/test_subgraphs.py
+++ b/tests/protein/test_subgraphs.py
@@ -33,7 +33,7 @@
     extract_subgraph_from_secondary_structure,
     extract_surface_subgraph,
 )
-from graphein.protein.utils import is_tool
+from graphein.utils.dependencies import is_tool
 
 DSSP_AVAILABLE = is_tool("mkdssp")