Design
Generate novel small molecules optimized for binding to 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 de novo design run
small_molecule.design.start(DesignStartParams**kwargs) -> DesignStartResponse
POST/compute/v1/small-molecule/design
List small molecule design runs
small_molecule.design.list(DesignListParams**kwargs) -> SyncCursorPage[DesignListResponse]
GET/compute/v1/small-molecule/design
Get small molecule design run status
small_molecule.design.retrieve(strid, DesignRetrieveParams**kwargs) -> DesignRetrieveResponse
GET/compute/v1/small-molecule/design/{id}
Get generated small molecule designs
small_molecule.design.list_results(strid, DesignListResultsParams**kwargs) -> SyncCursorPage[DesignListResultsResponse]
GET/compute/v1/small-molecule/design/{id}/results
Stop a running small molecule design run
small_molecule.design.stop(strid) -> DesignStopResponse
POST/compute/v1/small-molecule/design/{id}/stop
Delete small molecule design run data
small_molecule.design.delete_data(strid) -> DesignDeleteDataResponse
POST/compute/v1/small-molecule/design/{id}/delete-data
Estimate cost for a small molecule design run
small_molecule.design.estimate_cost(DesignEstimateCostParams**kwargs) -> DesignEstimateCostResponse
POST/compute/v1/small-molecule/design/estimate-cost