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API Reference
Small Molecule

Library Screen

Screen an existing library of small molecules against a protein target. Results are scored by binding confidence (likelihood of binding, for hit discovery), optimization score (binding strength ranking, for lead optimization), and structure confidence.

Start a small molecule library screen
client.SmallMolecule.LibraryScreen.Start(ctx, body) (*SmallMoleculeLibraryScreenStartResponse, error)
POST/compute/v1/small-molecule/library-screen
List small molecule library screens
client.SmallMolecule.LibraryScreen.List(ctx, query) (*CursorPage[SmallMoleculeLibraryScreenListResponse], error)
GET/compute/v1/small-molecule/library-screen
Get small molecule library screen status
client.SmallMolecule.LibraryScreen.Get(ctx, id, query) (*SmallMoleculeLibraryScreenGetResponse, error)
GET/compute/v1/small-molecule/library-screen/{id}
Get screened small molecule candidates
client.SmallMolecule.LibraryScreen.ListResults(ctx, id, query) (*CursorPage[SmallMoleculeLibraryScreenListResultsResponse], error)
GET/compute/v1/small-molecule/library-screen/{id}/results
Stop a running small molecule library screen
client.SmallMolecule.LibraryScreen.Stop(ctx, id) (*SmallMoleculeLibraryScreenStopResponse, error)
POST/compute/v1/small-molecule/library-screen/{id}/stop
Delete small molecule library screen data
client.SmallMolecule.LibraryScreen.DeleteData(ctx, id) (*SmallMoleculeLibraryScreenDeleteDataResponse, error)
POST/compute/v1/small-molecule/library-screen/{id}/delete-data
Estimate cost for a small molecule library screen
client.SmallMolecule.LibraryScreen.EstimateCost(ctx, body) (*SmallMoleculeLibraryScreenEstimateCostResponse, error)
POST/compute/v1/small-molecule/library-screen/estimate-cost