convert molecules to their ECFP4 fingerprint using rdkit
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Updated
Mar 16, 2017 - Python
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ecfp4
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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
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Jan 18, 2018 - Python
Automatic QSAR workflow for Python
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May 30, 2024 - Python
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