[Rdkit-discuss] Question of substructure "neighborhood"
Open-Source Cheminformatics and Machine Learning
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From: Storer, J. (J) <JWS...@do...> - 2023-06-30 21:05:09
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Dear RDKit experts, Substructure search is working well these days. RDKit is wonderful. For subsequent QM calcs., I would like to get the "next atom over" or the "one-atom-neighborhood" surrounding a substructure. The result would be something bigger than the original substructure with open valence capped by Hydrogen. Thanks for your thoughts, Joey Storer Dow Inc. General Business |