openforcefield / openff-qcsubmit

Automated tools for submitting molecules to QCFractal
https://openff-qcsubmit.readthedocs.io/en/latest/index.html
MIT License
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Add result filter for unperceivable 3D stereochemistry #140

Closed SimonBoothroyd closed 3 years ago

SimonBoothroyd 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

codecov[bot] commented 3 years ago

Codecov Report

Merging #140 (54da4ef) into master (e81c1d5) will increase coverage by 0.03%. The diff coverage is 100.00%.