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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Switch results to fix hydrogen inchikey #163

Closed jthorton closed 3 years ago

jthorton commented 3 years ago

Description

This PR updates the results classes and filters to use the fixed hydrogen map inchi key to ensure tautomers are correctly distinguished.

Status

codecov[bot] commented 3 years ago

Codecov Report

Merging #163 (49c82dc) into master (7526393) will not change coverage. The diff coverage is n/a.