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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

RDKit 2020.09.3 changes #52

Closed mattwthompson closed 3 years ago

mattwthompson commented 3 years ago

Tests are failing again after a new version of RDKit (OpenEye tests unaffected). Will run #46 again for these changes, documenting which molecules have changed behavior.