[Rdkit-discuss] Canonical order in SMILES
Open-Source Cheminformatics and Machine Learning
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From: Jean-Marc N. <jm....@un...> - 2017-06-17 12:59:09
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Dear all, sorry for asking for something that has certainly been already answered. Chem.MolToSmiles(m) produced a SMILES string for the the given molecule m. How is it possible to associate the order of atom apparition in the SMILES chain to a list of atom indexes in m? All the best, Jean-Marc -- Jean-Marc Nuzillard Directeur de Recherches au CNRS Institut de Chimie Moléculaire de Reims CNRS UMR 7312 Moulin de la Housse CPCBAI, Bâtiment 18 BP 1039 51687 REIMS Cedex 2 France Tel : 03 26 91 82 10 Fax : 03 26 91 31 66 http://www.univ-reims.fr/ICMR http://eos.univ-reims.fr/LSD/ISgroup.html http://www.univ-reims.fr/LSD/ http://www.univ-reims.fr/LSD/JmnSoft/ |