Get screened small molecule candidates

small_molecule.library_screen.list_results(, ) -> SyncCursorPage[LibraryScreenListResultsResponse]

GET/compute/v1/small-molecule/library-screen/{id}/results

Retrieve paginated results from a library screen

ParametersExpand Collapse

id: str

after_id: Optional[str]

Return results after this ID

before_id: Optional[str]

Return results before this ID

limit: Optional[int]

Max results to return. Defaults to 100.

minimum1

maximum1000

workspace_id: Optional[str]

Workspace ID. Only used with admin API keys. Ignored (or validated) for workspace-scoped keys.

ReturnsExpand Collapse

class LibraryScreenListResultsResponse: …

Result for a single screened small molecule

id: str

Unique result ID

artifacts: Artifacts

archive: ArtifactsArchive

url: str

URL to download the file

formaturi

url_expires_at: datetime

When the presigned URL expires

formatdate-time

structure: ArtifactsStructure

url: str

URL to download the file

formaturi

url_expires_at: datetime

When the presigned URL expires

formatdate-time

created_at: datetime

formatdate-time

metrics: Metrics

Scoring metrics for a screened small molecule

binding_confidence: float

Confidence that the molecule binds the target (0-1). Primary metric for hit discovery.

complex_iplddt: float

Interface pLDDT for the complex (0-1 float). Confidence at the binding interface.

complex_plddt: float

pLDDT for the full complex (0-1 float).

iptm: float

Interface predicted TM score (0-1). Confidence in relative positioning of ligand and protein.

optimization_score: float

Binding strength ranking score for lead optimization. Higher values indicate stronger predicted binding.

ptm: float

Predicted TM score (0-1). Global structure quality metric.

structure_confidence: float

Confidence in the predicted 3D structure (0-1).

smiles: str

SMILES string of the screened molecule

external_id: Optional[str]

Client-provided identifier for this molecule, if provided

warnings: Optional[List[Warning]]

Warnings about potential quality issues with this result.

code: str

Machine-readable warning code (e.g. "low_confidence", "unusual_geometry")

message: str

Human-readable description of the warning

Get screened small molecule candidates

import os
from boltz_api import Boltz

client = Boltz(
    api_key=os.environ.get("BOLTZ_API_KEY"),  # This is the default and can be omitted
)
page = client.small_molecule.library_screen.list_results(
    id="id",
)
page = page.data[0]
print(page.id)

{
  "data": [
    {
      "id": "id",
      "artifacts": {
        "archive": {
          "url": "https://example.com",
          "url_expires_at": "2019-12-27T18:11:19.117Z"
        },
        "structure": {
          "url": "https://example.com",
          "url_expires_at": "2019-12-27T18:11:19.117Z"
        }
      },
      "created_at": "2019-12-27T18:11:19.117Z",
      "metrics": {
        "binding_confidence": 0,
        "complex_iplddt": 0,
        "complex_plddt": 0,
        "iptm": 0,
        "optimization_score": 0,
        "ptm": 0,
        "structure_confidence": 0
      },
      "smiles": "smiles",
      "external_id": "external_id",
      "warnings": [
        {
          "code": "code",
          "message": "message"
        }
      ]
    }
  ],
  "first_id": "first_id",
  "has_more": true,
  "last_id": "last_id"
}

Returns Examples

{
  "data": [
    {
      "id": "id",
      "artifacts": {
        "archive": {
          "url": "https://example.com",
          "url_expires_at": "2019-12-27T18:11:19.117Z"
        },
        "structure": {
          "url": "https://example.com",
          "url_expires_at": "2019-12-27T18:11:19.117Z"
        }
      },
      "created_at": "2019-12-27T18:11:19.117Z",
      "metrics": {
        "binding_confidence": 0,
        "complex_iplddt": 0,
        "complex_plddt": 0,
        "iptm": 0,
        "optimization_score": 0,
        "ptm": 0,
        "structure_confidence": 0
      },
      "smiles": "smiles",
      "external_id": "external_id",
      "warnings": [
        {
          "code": "code",
          "message": "message"
        }
      ]
    }
  ],
  "first_id": "first_id",
  "has_more": true,
  "last_id": "last_id"
}