[Lomap mapper, Lomap scorer, MST network] benchmark

OpenFreeEnergy / openfe-benchmarks

MIT License

8 stars 1 forks source link

[Lomap mapper, Lomap scorer, MST network] benchmark #9

Open IAlibay opened 1 year ago

IAlibay commented 1 year ago

We have some historical benchmark results for some systems involving:

Lomap scorer
Lomap mapper
MST
OpenFF 2.0

hannahbaumann commented 1 year ago

TYK2 results: @IAlibay Scoped-keys ptp1b, shp2

AlchemicalNetwork-694c1056e34259faa9b833d6d92e11e3-openfe-v0_11_0-ptp1b_lomap_mapper_mst_network
AlchemicalNetwork-be1bd9938871a89f29c93b3ce2ad58b9-openfe-v0_11_0-shp2_lomap_mapper_mst_network