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openforcefield / cmiles

Generate canonical molecule identifiers for quantum chemistry database
https://cmiles.readthedocs.io
MIT License
23 stars 7 forks source link

Remove duplicate `oechem.OEMol` in utils `_set_toolkit` #19

Closed bannanc closed 5 years ago

bannanc commented 5 years ago

I was looking into utils to understand how molecule_to_smiles so I ended up looking at a line in _set_toolkit. There are two things, it looks like ochem.OEMol is in the list twice, but also oechem.OEMolBase is the parent class for OEMol and OEGraphMol so that should be the only thing you have to check I think.

ChayaSt commented 5 years ago

Thanks for catching that. Added the fix with #20