Hi Mel, You can use
Chem.MolFragmentToSmiles(mol, match) where match is a tuple of atom indices returned by GetSubstructMatch(). Cheers, p. > On 7 Aug 2019, at 11:36, Melissa Adasme <meliada...@gmail.com> wrote: > > Dear rdkitters, > > I'm trying to find substructures (query molecules built from SMARTS) matching > my molecules (SMILES). I found the GetSubstructMatches() method which works > pretty well returning the indices of matching atoms in my molecule. > > I wonder if there is a way to directly obtain the SMILES of the found > substructures instead of the atom indexes or maybe a way to transform the > indexes to smiles? > > Many thanks in advance! > Mel > > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
