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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Fix stereochemistry error when creating molecule from SMILES #124

Closed SimonBoothroyd closed 3 years ago

SimonBoothroyd commented 3 years ago

Description

This PR fixes issues when creating molecules from SMILES patterns whose stereochemistry is not fully defined in the CMILES (e.g. cases where OE thinks a N is a stereocenter but RDKit does not).

Status

[X] Ready to go

codecov[bot] commented 3 years ago

Codecov Report

Merging #124 (2a429bd) into master (cbdfd72) will not change coverage. The diff coverage is 100.00%.