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/ ------------------------------------------------------------------------------ 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 Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
