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molecular-similarity

Here are 4 public repositories matching this topic...

drug-design / course

drugdesign.org source of truth

bioinformatics cheminformatics molecular-dynamics drug-discovery drugs drug-design qsar molecular-modeling molecular-similarity molecular-docking library-design protein-ligand database-searching structure-activity-relationships

Updated Feb 18, 2024

brendaferrari / chemical-space

This repository contains all the projects related to Chemical Space Analysis.

chemical-space molecular-similarity

Updated Aug 10, 2021
Python

interactive-similarity-network-python

brendaferrari / interactive-similarity-network-python

Script developed to build an interactive molecular similarity network to visualize Tanimoto similarity between molecules in a dataset.

interactive molecular-similarity molecular-fingerprints

Updated Jul 5, 2021
HTML

lhm30 / scikitlearn_clustermap_rdkit_bicluster_molecules

hacked code to bicluster molecules using rdkit and scikitlearn

cheminformatics clustering scikit-learn similarity rdkit molecules smiles scikit ecfp4 biclustering molecular-similarity molecular-fingerprints circular-fingerprints ecfp-4

Updated Jan 18, 2018
Python

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