After canonicalization, do the following d = mol.GetPropsAsDict(True,True)
In the dictionary there will be a key something like _smilesAtomOutputOrder which contains a vector of atom indices in output order. ---- Brian Kelley > On Jun 17, 2017, at 1:42 PM, Jean-Marc Nuzillard <[email protected]> > wrote: > > 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/ > > > ------------------------------------------------------------------------------ > Check out the vibrant tech community on one of the world's most > engaging tech sites, Slashdot.org! http://sdm.link/slashdot > _______________________________________________ > Rdkit-discuss mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
