When calling
cmiles_ids = cmiles.get_molecule_ids(smiles)
I noticed lots of warnings like
[21:36:18] WARNING: Proton(s) added/removed
Since any addition of protons would cause the mapped atoms to get all screwed up, isn't this a bad thing? Should we throw an exception in these cases?
When calling
I noticed lots of warnings like
Since any addition of protons would cause the mapped atoms to get all screwed up, isn't this a bad thing? Should we throw an exception in these cases?