Hello! There might be different smiles for a compound due to existence of tautomers. I need to convert canonical smiles of a compound to all possible smiles of its tautomers.
I dig into tautomer.h library and tried to obtain all possible tautomer smiles of a compound but the algorithm just output one specific canonical smiles for each tautomers. For example this KEGG compound with the KEGG id of C00544 has two tautomer. Therefore, it must have two different smiles. TautomerFunctor (a class of tautomer.h) converts all smiles to one specific smiles. I want to have all two distinct smiles structure so I can take into account all possible states of a molecule that can be happened. I would appreciate a reply at your earliest convenient, Bests, Kiana, ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
