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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Result collections with None inchikeys #184

Closed jthorton closed 2 years ago

jthorton commented 2 years ago

Description

This PR has a workaround for loading datasets with the fixed hydrgoen inchi key set to None such as the OpenFF-benchmark-ligand-fragments-v2.0 dataset which contains a mix of new and old calculations. Types are also added to the collections so that they can be distinguished before loading into a model.

Status

[x] Ready to go

codecov[bot] commented 2 years ago

Codecov Report

Merging #184 (78a8532) into main (a9165e9) will decrease coverage by 0.71%. The diff coverage is 100.00%.