openforcefield / openff-benchmark

Comparison benchmarks between public force fields and Open Force Field Initiative force fields

MIT License

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Closed dfhahn closed 3 years ago

dfhahn commented 3 years ago

Description

This PR addresses #13 and is based on Victoria Lim's benchmarkff

Notable points that this PR has either accomplished or will accomplish.

[ ] Read in minimized / computed conformers and their energy values.
[ ] Reference the energies to lowest QM structure
[ ] Calculate Torsion Fingerprints, RMSD and relative conformer energy differences (ddE) with respect to QM (ref) structures
[ ] Plot results and generate a report.

codecov-io commented 3 years ago

Merging #20 (3c781b1) into master (e86cb20) will decrease coverage by 1.47%. The diff coverage is 0.00%.