If I store a molecule as a SMILES string, along with relevant information about different bonds, is it safe to annotate those bond entries by bond index?
I.e., if I create a new rdkit Molecule with rdkit.Chem.MolFromSmiles(xxx), will the bond ordering always be the same? If not, does anyone know a a robust way of specifying a bond within a molecule as a string-based representation? Thanks for the help! -- Peter
_______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
