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openforcefield / interchange-regression-testing

Regression testing Interchange's OpenMM export against the OpenFF Toolkit
MIT License
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Single-molecule regression tests #3

Closed mattwthompson closed 2 years ago

mattwthompson commented 2 years ago

Source

Regression tests that achieve agreement to 6 decimal places while comparing serialized OpenMM System objects generated by the 0.10.2 toolkit and the 0.11.0 release candidate. Included in this test set are:

The 9104 SMILES from the public industry data set parameterized with Sage, with default conformer generation.