Hi all, Is there any way to preserve atom order from Mol object during exporting to smiles? I tried MolToSmiles with rootedAtAtom=0 and canonical=False options but it not always prevent oryginal order. I know I can use _smilesAtomOutputOrder to map old indices to new one in canonical smiles but maybe we have something more handy?
Best, Rafał _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
