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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Charge filter #151

Closed jthorton closed 3 years ago

jthorton commented 3 years ago

Description

This PR adds a simple FormalChargeFilter which can filter molecules by net formal charges. The molecules are kept or removed based on the list of allowed_charges or filtered_charges.

Status

[ ] Ready to go

codecov[bot] commented 3 years ago

Codecov Report

Merging #151 (fc3c115) into master (23b959e) will decrease coverage by 0.00%. The diff coverage is 93.33%.