This PR adds a filter that drops records for which stereochemistry information cannot be perceived by the OpenFF toolkit from the 3D conformers associated with that record.
This filter is mainly useful for catching edge cases whereby the stereochemistry perceived by an underlying cheminformatics toolkit does not match what the OpenFF toolkit expects (mainly occurs with planar amine nitrogens IIRC).
codecov[bot]
commented
3 years ago
Description
This PR adds a filter that drops records for which stereochemistry information cannot be perceived by the OpenFF toolkit from the 3D conformers associated with that record.
This filter is mainly useful for catching edge cases whereby the stereochemistry perceived by an underlying cheminformatics toolkit does not match what the OpenFF toolkit expects (mainly occurs with planar amine nitrogens IIRC).
Status