Dear Jean-Marc,I believe this can be achieved by using the Mol property "_smilesAtomOutputOrder", which is set only after using the function Chem.MolToSmiles.
Please find attached a very simple example of how it can be extracted. Cheers, Jose Manuel On 01.02.19 13:03, Jean-Marc Nuzillard wrote:
Dear all, I am looking for a way to relate atom indexes of a Mol object and the order of appearance of the atoms along the corresponding SMILES chain, as produced by Chem.MolToSmiles(). Thanks in advance, Jean-Marc -- Dr. Jean-Marc Nuzillard Institute of Molecular Chemistry, CNRS UMR 7312 Faculté des Sciences Exactes et Naturelles, 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/CSNteam.html http://www.univ-reims.fr/LSD/ http://www.univ-reims.fr/LSD/JmnSoft/ _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
rdkit_example_smiles_atom_order.ipynb
Description: application/ipynb
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