WARNING: Proton(s) added/removed

openforcefield / cmiles

Generate canonical molecule identifiers for quantum chemistry database

https://cmiles.readthedocs.io

MIT License

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WARNING: Proton(s) added/removed #34

Open jchodera opened 4 years ago

jchodera commented 4 years ago

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?