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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Remove atom maps #137

Closed jthorton closed 3 years ago

jthorton commented 3 years ago

Description

This PR fixes #131 by removing atom maps from molecules once they enter into the workflow. We do this as we can not guarantee that they will survive the various workflow components and can cause unexpected behaviour if they are present when not expected.

Status

[X] Ready to go

codecov[bot] commented 3 years ago

Codecov Report

Merging #137 (c1f7b85) into master (9620cc0) will increase coverage by 0.00%. The diff coverage is 100.00%.