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
client.smallMolecule.design.start(DesignStartParams { num_molecules, target, chemical_space, 3 more } body, RequestOptionsoptions?): DesignStartResponse { id, completed_at, created_at, 12 more }
POST/compute/v1/small-molecule/design
List small molecule design runs
client.smallMolecule.design.list(DesignListParams { after_id, before_id, limit, workspace_id } query?, RequestOptionsoptions?): CursorPage<DesignListResponse { id, completed_at, created_at, 11 more } >
GET/compute/v1/small-molecule/design
Get small molecule design run status
client.smallMolecule.design.retrieve(stringid, DesignRetrieveParams { workspace_id } query?, RequestOptionsoptions?): DesignRetrieveResponse { id, completed_at, created_at, 12 more }
GET/compute/v1/small-molecule/design/{id}
Get generated small molecule designs
client.smallMolecule.design.listResults(stringid, DesignListResultsParams { after_id, before_id, limit, workspace_id } query?, RequestOptionsoptions?): CursorPage<DesignListResultsResponse { id, artifacts, created_at, 3 more } >
GET/compute/v1/small-molecule/design/{id}/results
Stop a running small molecule design run
client.smallMolecule.design.stop(stringid, RequestOptionsoptions?): DesignStopResponse { id, completed_at, created_at, 12 more }
POST/compute/v1/small-molecule/design/{id}/stop
Delete small molecule design run data
client.smallMolecule.design.deleteData(stringid, RequestOptionsoptions?): DesignDeleteDataResponse { id, data_deleted, data_deleted_at }
POST/compute/v1/small-molecule/design/{id}/delete-data
Estimate cost for a small molecule design run
client.smallMolecule.design.estimateCost(DesignEstimateCostParams { num_molecules, target, chemical_space, 3 more } body, RequestOptionsoptions?): DesignEstimateCostResponse { breakdown, disclaimer, estimated_cost_usd }
POST/compute/v1/small-molecule/design/estimate-cost