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OpenFreeEnergy / openfe-benchmarks

MIT License
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[Perses mapper, Perses scorer, MST network (after sign flip correction)] benchmark #22

Open hannahbaumann opened 1 year ago

IAlibay commented 1 year ago

We should try to get at least one or two systems done by tomorrow's meeting: maybe TYK2 and P38?

hannahbaumann commented 1 year ago

Started calculations for TYK2 and ptp1b (those systems for compaison to kartograf mst/lomap mst) Scoped-key: TYK2: AlchemicalNetwork-a6d65019ca31a2197c7bd1f977f7c3e6-openfe-v0_11_0-tyk2_perses_mapper_mst_network PTP1B: AlchemicalNetwork-409b8789ad72ec81892179bf3fd18205-openfe-v0_11_0-ptp1b_perses_mapper_mst_network

hannahbaumann commented 1 year ago

Scoped-keys:

AlchemicalNetwork-409b8789ad72ec81892179bf3fd18205-openfe-v0_11_0-ptp1b_perses_mapper_mst_network
AlchemicalNetwork-a6d65019ca31a2197c7bd1f977f7c3e6-openfe-v0_11_0-tyk2_perses_mapper_mst_network
hannahbaumann commented 1 year ago

For right now only running tyk2 and ptp1b as initial check