General-purpose coverage analyzer for OpenFF, GAFF, others

openforcefield / openff-benchmark

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

MIT License

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General-purpose coverage analyzer for OpenFF, GAFF, others #87

Open dotsdl opened 3 years ago

dotsdl commented 3 years ago

For the Season 1 benchmark, we created the coverage report tooling to generate an aggregated FF parameter count report from a given set of molecules, as well as filter out any molecules that could not be parameterized.

We would like to be able to do the same or similar treatment for GAFF. This would allow us to compare coverage of molecule sets between OpenFF and GAFF directly, and may be of interest in a Season 2 benchmark.

adalke commented 3 years ago

Can you point out a data file I can use? I'm interested in trying this out with my coverage minimization tool at https://github.com/openforcefield/cheminformatics-toolkit-equivalence/pull/2 . The 3D SD files I have give only "Constraints" errors, almost certainly because I don't have an appropriate SDF, or because I'm using the wrong forcefield name. (I've been working on the cheminformatics toolkit code and know essentially nothing about the forcefield side of this project.)