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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Target torsion smarts support for fragmentation #193

Closed jthorton closed 2 years ago

jthorton commented 2 years ago

Description

This PR adds a target_torsion_smarts field to the fragmentation workflow components which allows users to provide a list of SMARTS patterns used to find target bonds to fragment around. This should help when creating large datasets to be used by BespokeFit.

Status

[ ] Ready to go

codecov[bot] commented 2 years ago

Codecov Report

Merging #193 (0d826fe) into main (881d8a6) will increase coverage by 0.00%. The diff coverage is 100.00%.