drug-design / course Star 12 Code Issues Pull requests Discussions 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 Star 4 Code Issues Pull requests This repository contains all the projects related to Chemical Space Analysis. chemical-space molecular-similarity Updated Aug 10, 2021 Python
brendaferrari / interactive-similarity-network-python Star 2 Code Issues Pull requests 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 Star 0 Code Issues Pull requests 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