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Engine runs
Start a RevFEP run
Ranks a series of related drug-like molecules by how strongly each binds a protein, by simulating the change from one molecule into another (relative binding free energy, OpenFE). Gives the difference in binding free energy (kcal/mol) for every planned pair of molecules and a relative value per molecule. Slow and accurate: hours of GPU time per pair. The inputs are checked before the run starts. Runs cannot be cancelled once submitted.
Starts a run and returns it with status queued; poll GET /v1/runs/ until it finishes. Runs spend credits.
Set when the run was created but a follow-up step, such as adding it to a project, failed.
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Gives the difference in binding free energy (kcal/mol) for every planned pair of molecules and a relative value per molecule. Slow and accurate: hours of GPU time per pair. The inputs are checked before the run starts. Runs cannot be cancelled once submitted. Starts a run and returns it with status queued; poll GET /v1/runs/{runId} until it finishes. Runs spend credits. Limits: minLigands: 2, maxLigands: 201, maxLigandHeavyAtoms: 200, maxEstimatedGpuHours: 2000. How the engine works and how to read its results: RevFEP documentation. 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