[Rdkit-discuss] GetSubstructMatches() as smiles
Open-Source Cheminformatics and Machine Learning
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From: Melissa A. <mel...@gm...> - 2019-08-07 10:36:39
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Dear rdkitters, I'm trying to find substructures (query molecules built from SMARTS) matching my molecules (SMILES). I found the GetSubstructMatches() method which works pretty well returning the indices of matching atoms in my molecule. I wonder if there is a way to directly obtain the SMILES of the found substructures instead of the atom indexes or maybe a way to transform the indexes to smiles? Many thanks in advance! Mel |