[Rdkit-discuss] MolToSmiles
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[Rdkit-discuss] MolToSmiles
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From: Jean-Marc N. <jm....@un...> - 2016-12-18 17:20:12
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Hi all, maybe my question has been already been answered: when converting from Mol to a canonical SMILES string, is there a way to obtain the mapping between the atom indexes in the Mol object and the atom indexes in the SMILES chain? All the best, Jean-Marc -- Dr. Jean-Marc Nuzillard Institute of Molecular Chemistry CNRS UMR 7312 Moulin de la Housse CPCBAI, Bâtiment 18 BP 1039 51687 REIMS Cedex 2 France Tel : 33 3 26 91 82 10 Fax :33 3 26 91 31 66 http://www.univ-reims.fr/ICMR http://eos.univ-reims.fr/LSD/ http://eos.univ-reims.fr/LSD/JmnSoft/ |
