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environment.yml
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environment.yml
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name: GHGNN
channels:
- pyg
- pytorch
- conda-forge
- defaults
dependencies:
- alabaster=0.7.12=pyhd3eb1b0_0
- appdirs=1.4.4=pyhd3eb1b0_0
- argon2-cffi=20.1.0=py38h2bbff1b_1
- arrow=0.13.1=py38_0
- astroid=2.6.6=py38haa95532_0
- async_generator=1.10=pyhd3eb1b0_0
- atomicwrites=1.4.0=py_0
- attrs=21.4.0=pyhd3eb1b0_0
- autopep8=1.6.0=pyhd3eb1b0_0
- babel=2.9.1=pyhd3eb1b0_0
- backcall=0.2.0=pyhd3eb1b0_0
- bcrypt=3.2.0=py38he774522_0
- binaryornot=0.4.4=pyhd3eb1b0_1
- black=19.10b0=py_0
- blas=1.0=mkl
- bleach=4.1.0=pyhd3eb1b0_0
- boost=1.74.0=py38he5193b3_5
- boost-cpp=1.74.0=h54f0996_3
- bottleneck=1.3.2=py38h2a96729_1
- brotli-bin=1.0.9=h8ffe710_6
- brotlipy=0.7.0=py38h2bbff1b_1003
- bzip2=1.0.8=h8ffe710_4
- ca-certificates=2022.07.19=haa95532_0
- cairo=1.16.0=h63a05c6_1001
- certifi=2022.6.15=py38haa95532_0
- cffi=1.15.0=py38h2bbff1b_1
- chardet=4.0.0=py38haa95532_1003
- charset-normalizer=2.0.4=pyhd3eb1b0_0
- click=8.0.3=pyhd3eb1b0_0
- cloudpickle=2.0.0=pyhd3eb1b0_0
- colorama=0.4.4=pyhd3eb1b0_0
- cookiecutter=1.7.2=pyhd3eb1b0_0
- cpuonly=2.0=0
- cryptography=36.0.0=py38h21b164f_0
- cycler=0.11.0=pyhd8ed1ab_0
- debugpy=1.5.1=py38hd77b12b_0
- decorator=5.1.1=pyhd3eb1b0_0
- defusedxml=0.7.1=pyhd3eb1b0_0
- diff-match-patch=20200713=pyhd3eb1b0_0
- docutils=0.17.1=py38haa95532_1
- entrypoints=0.3=py38_0
- flake8=3.9.2=pyhd3eb1b0_0
- fonttools=4.29.1=py38h294d835_0
- freetype=2.10.4=h546665d_1
- googledrivedownloader=0.4=pyhd3deb0d_1
- greenlet=1.1.2=py38h885f38d_1
- icc_rt=2019.0.0=h0cc432a_1
- icu=58.2=ha925a31_3
- idna=3.3=pyhd3eb1b0_0
- imagesize=1.3.0=pyhd3eb1b0_0
- importlib-metadata=4.8.2=py38haa95532_0
- importlib_metadata=4.8.2=hd3eb1b0_0
- inflection=0.5.1=py38haa95532_0
- intel-openmp=2021.4.0=haa95532_3556
- intervaltree=3.1.0=pyhd3eb1b0_0
- ipykernel=6.4.1=py38haa95532_1
- ipython=7.31.1=py38haa95532_0
- ipython_genutils=0.2.0=pyhd3eb1b0_1
- isort=5.9.3=pyhd3eb1b0_0
- jedi=0.18.1=py38haa95532_1
- jinja2-time=0.2.0=pyhd3eb1b0_2
- joblib=1.1.0=pyhd8ed1ab_0
- jpeg=9d=h2bbff1b_0
- jsonschema=3.2.0=pyhd3eb1b0_2
- jupyter_client=6.1.12=pyhd3eb1b0_0
- jupyter_core=4.9.1=py38haa95532_0
- jupyterlab_pygments=0.1.2=py_0
- keyring=23.4.0=py38haa95532_0
- kiwisolver=1.3.2=py38hbd9d945_1
- lazy-object-proxy=1.6.0=py38h2bbff1b_0
- libbrotlicommon=1.0.9=h8ffe710_6
- libbrotlidec=1.0.9=h8ffe710_6
- libbrotlienc=1.0.9=h8ffe710_6
- libpng=1.6.37=h2a8f88b_0
- libspatialindex=1.9.3=h6c2663c_0
- libtiff=4.0.10=h21b02b4_1005
- libuv=1.40.0=he774522_0
- libwebp=1.2.2=h57928b3_0
- libwebp-base=1.2.2=h8ffe710_1
- lz4-c=1.9.3=h8ffe710_1
- matplotlib=3.5.0=py38haa95532_0
- matplotlib-base=3.5.0=py38h6214cd6_0
- matplotlib-inline=0.1.2=pyhd3eb1b0_2
- mccabe=0.6.1=py38_1
- mistune=0.8.4=py38he774522_1000
- mkl=2021.4.0=haa95532_640
- mkl-service=2.4.0=py38h2bbff1b_0
- mkl_fft=1.3.1=py38h277e83a_0
- mkl_random=1.2.2=py38hf11a4ad_0
- munkres=1.1.4=pyh9f0ad1d_0
- mypy_extensions=0.4.3=py38haa95532_1
- nbclient=0.5.3=pyhd3eb1b0_0
- nbconvert=6.1.0=py38haa95532_0
- nbformat=5.1.3=pyhd3eb1b0_0
- nest-asyncio=1.5.1=pyhd3eb1b0_0
- networkx=2.6.3=pyhd8ed1ab_1
- notebook=6.4.11=py38haa95532_0
- numexpr=2.8.1=py38hb80d3ca_0
- numpy=1.21.5=py38ha4e8547_0
- numpy-base=1.21.5=py38hc2deb75_0
- numpydoc=1.2=pyhd3eb1b0_0
- olefile=0.46=pyh9f0ad1d_1
- openssl=1.1.1q=h2bbff1b_0
- packaging=21.3=pyhd3eb1b0_0
- pandas=1.3.5=py38h6214cd6_0
- pandocfilters=1.5.0=pyhd3eb1b0_0
- paramiko=2.8.1=pyhd3eb1b0_0
- parso=0.8.3=pyhd3eb1b0_0
- pathspec=0.7.0=py_0
- pexpect=4.8.0=pyhd3eb1b0_3
- pickleshare=0.7.5=pyhd3eb1b0_1003
- pillow=8.4.0=py38hd45dc43_0
- pip=21.2.2=py38haa95532_0
- pixman=0.38.0=hfa6e2cd_1003
- pluggy=1.0.0=py38haa95532_0
- poyo=0.5.0=pyhd3eb1b0_0
- prometheus_client=0.13.1=pyhd3eb1b0_0
- prompt-toolkit=3.0.20=pyhd3eb1b0_0
- psutil=5.8.0=py38h2bbff1b_1
- ptyprocess=0.7.0=pyhd3eb1b0_2
- pycairo=1.20.1=py38h979ce04_1
- pycodestyle=2.7.0=pyhd3eb1b0_0
- pycparser=2.21=pyhd3eb1b0_0
- pydocstyle=6.1.1=pyhd3eb1b0_0
- pyflakes=2.3.1=pyhd3eb1b0_0
- pyg=2.0.3=py38_torch_1.10.0_cpu
- pygments=2.11.2=pyhd3eb1b0_0
- pylint=2.9.6=py38haa95532_1
- pyls-spyder=0.4.0=pyhd3eb1b0_0
- pynacl=1.4.0=py38h62dcd97_1
- pyopenssl=22.0.0=pyhd3eb1b0_0
- pyparsing=3.0.4=pyhd3eb1b0_0
- pyqt=5.9.2=py38hd77b12b_6
- pyrsistent=0.18.0=py38h196d8e1_0
- pysocks=1.7.1=py38haa95532_0
- python=3.8.12=h6244533_0
- python-dateutil=2.8.2=pyhd3eb1b0_0
- python-louvain=0.15=pyhd8ed1ab_1
- python-lsp-black=1.0.0=pyhd3eb1b0_0
- python-lsp-jsonrpc=1.0.0=pyhd3eb1b0_0
- python-lsp-server=1.2.4=pyhd3eb1b0_0
- python-slugify=5.0.2=pyhd3eb1b0_0
- python_abi=3.8=2_cp38
- pytorch=1.10.2=py3.8_cpu_0
- pytorch-cluster=1.5.9=py38_torch_1.10.0_cpu
- pytorch-mutex=1.0=cpu
- pytorch-scatter=2.0.9=py38_torch_1.10.0_cpu
- pytorch-sparse=0.6.12=py38_torch_1.10.0_cpu
- pytorch-spline-conv=1.2.1=py38_torch_1.10.0_cpu
- pytz=2021.3=pyhd3eb1b0_0
- pywin32=302=py38h827c3e9_1
- pywin32-ctypes=0.2.0=py38_1000
- pywinpty=2.0.2=py38h5da7b33_0
- pyyaml=6.0=py38h2bbff1b_1
- pyzmq=22.3.0=py38hd77b12b_2
- qdarkstyle=3.0.2=pyhd3eb1b0_0
- qstylizer=0.1.10=pyhd3eb1b0_0
- qt=5.9.7=vc14h73c81de_0
- qtawesome=1.0.3=pyhd3eb1b0_0
- qtconsole=5.2.2=pyhd3eb1b0_0
- qtpy=1.11.2=pyhd3eb1b0_0
- rdkit=2021.09.4=py38h6643f78_0
- regex=2021.8.3=py38h2bbff1b_0
- reportlab=3.5.68=py38hc3ca807_1
- requests=2.27.1=pyhd3eb1b0_0
- rope=0.22.0=pyhd3eb1b0_0
- rtree=0.9.7=py38h2eaa2aa_1
- scikit-learn=1.0.2=py38hf11a4ad_1
- seaborn=0.11.2=pyhd3eb1b0_0
- send2trash=1.8.0=pyhd3eb1b0_1
- setuptools=58.0.4=py38haa95532_0
- sip=4.19.13=py38hd77b12b_0
- six=1.16.0=pyhd3eb1b0_0
- snowballstemmer=2.2.0=pyhd3eb1b0_0
- sortedcontainers=2.4.0=pyhd3eb1b0_0
- sphinx=4.4.0=pyhd3eb1b0_0
- sphinxcontrib-applehelp=1.0.2=pyhd3eb1b0_0
- sphinxcontrib-devhelp=1.0.2=pyhd3eb1b0_0
- sphinxcontrib-htmlhelp=2.0.0=pyhd3eb1b0_0
- sphinxcontrib-jsmath=1.0.1=pyhd3eb1b0_0
- sphinxcontrib-qthelp=1.0.3=pyhd3eb1b0_0
- sphinxcontrib-serializinghtml=1.1.5=pyhd3eb1b0_0
- spyder=5.1.5=py38haa95532_1
- spyder-kernels=2.1.3=py38haa95532_0
- sqlalchemy=1.4.31=py38h294d835_0
- sqlite=3.37.2=h2bbff1b_0
- terminado=0.13.1=py38haa95532_0
- testpath=0.5.0=pyhd3eb1b0_0
- text-unidecode=1.3=pyhd3eb1b0_0
- textdistance=4.2.1=pyhd3eb1b0_0
- threadpoolctl=3.1.0=pyh8a188c0_0
- three-merge=0.1.1=pyhd3eb1b0_0
- tinycss=0.4=pyhd3eb1b0_1002
- tk=8.6.11=h8ffe710_1
- toml=0.10.2=pyhd3eb1b0_0
- torchaudio=0.10.2=py38_cpu
- torchvision=0.11.3=py38_cpu
- tornado=6.1=py38h2bbff1b_0
- tqdm=4.62.3=pyhd8ed1ab_0
- traitlets=5.1.1=pyhd3eb1b0_0
- typed-ast=1.4.3=py38h2bbff1b_1
- typing_extensions=3.10.0.2=pyh06a4308_0
- ujson=4.0.2=py38hd77b12b_0
- unicodedata2=14.0.0=py38h294d835_0
- unidecode=1.2.0=pyhd3eb1b0_0
- urllib3=1.26.8=pyhd3eb1b0_0
- vc=14.2=h21ff451_1
- vs2015_runtime=14.27.29016=h5e58377_2
- watchdog=2.1.6=py38haa95532_0
- wcwidth=0.2.5=pyhd3eb1b0_0
- webencodings=0.5.1=py38_1
- wheel=0.37.1=pyhd3eb1b0_0
- whichcraft=0.6.1=pyhd3eb1b0_0
- win_inet_pton=1.1.0=py38haa95532_0
- wincertstore=0.2=py38haa95532_2
- winpty=0.4.3=4
- wrapt=1.12.1=py38he774522_1
- xz=5.2.5=h62dcd97_1
- yacs=0.1.6=py_0
- yaml=0.2.5=he774522_0
- yapf=0.31.0=pyhd3eb1b0_0
- zipp=3.7.0=pyhd3eb1b0_0
- zlib=1.2.11=h8cc25b3_4
- zstd=1.4.9=h6255e5f_0
- pip:
- alembic==1.7.6
- ansi2html==1.8.0
- autopage==0.5.0
- beautifulsoup4==4.11.1
- brotli==1.0.9
- bs4==0.0.1
- chemicals==1.1.1
- cliff==3.10.0
- cmaes==0.8.2
- cmd2==2.3.3
- colorlog==6.6.0
- dash==2.6.0
- dash-core-components==2.0.0
- dash-html-components==2.0.0
- dash-table==5.0.0
- flask==2.1.3
- flask-compress==1.12
- fluids==1.0.21
- ghgnn==0.1.0
- importlib-resources==5.4.0
- itsdangerous==2.1.2
- jinja2==3.1.2
- jupyter-dash==0.4.2
- lxml==4.9.0
- mako==1.1.6
- markupsafe==2.1.1
- molplotly==1.1.4
- mordred==1.2.0
- optuna==2.10.0
- pbr==5.8.1
- plotly==5.9.0
- prettytable==3.0.0
- pyperclip==1.8.2
- pyreadline3==3.4.1
- retrying==1.3.3
- scipy==1.8.0
- sobol-seq==0.2.0
- soupsieve==2.3.2.post1
- stevedore==3.5.0
- tenacity==8.0.1
- thermo==0.2.21
- unknown==0.1.0
- werkzeug==2.2.0