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

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hannahbaumann opened this issue Aug 28, 2023 · 4 comments
Open

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

hannahbaumann opened this issue Aug 28, 2023 · 4 comments
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@hannahbaumann hannahbaumann self-assigned this Aug 28, 2023
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IAlibay commented Aug 29, 2023

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

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hannahbaumann commented Aug 29, 2023 •
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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

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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 hannahbaumann changed the title Perses MST benchmark (after sign flip correction) Perses mapper, MST network (after sign flip correction) Aug 29, 2023
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For right now only running tyk2 and ptp1b as initial check

@hannahbaumann hannahbaumann changed the title Perses mapper, MST network (after sign flip correction) [Perses mapper, Perses scorer, MST network (after sign flip correction)] benchmark Aug 29, 2023
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