[Rdkit-discuss] Chirality labels for fingerprints
Open-Source Cheminformatics and Machine Learning
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From: J S. <jso...@gm...> - 2024-07-25 18:00:50
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Hi, In fingerprints calculated by RDKit with includeChirality=True, is the CIP label (R/S) the atom property directly used to generate the integer identifier of an atom circular neighborhood? Is the CIP label used for Morgan, RTKit, Atom pairs and Torsions fingerprints? Thanks, Joao Sousa |