ExcitedStates / qfit-3.0

qFit: Automated and unbiased multi-conformer models from X-ray and EM maps.
MIT License
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Parallel ligand #433

Closed jessicaflowers closed 1 month ago

jessicaflowers commented 1 month ago

Pull Request Checklist


Description of the Change

First change was to parallelize the ligand sampling code. All sampling functions now run simultaneously. Second change was adding a --cryo_em option to qfit_ligand.py arguments.

Release Notes

Parallelize the ligand sampling and add cryo em option to qfit_ligand.py


stephaniewankowicz commented 1 month ago

@jessicaflowers can you clarify how the # of threads are determined? Is it the number of searches? -- we should have this as an option (up to 4?)