Stop a running protein library screen

protein.library_screen.stop() -> LibraryScreenStopResponse

POST/compute/v1/protein/library-screen/{id}/stop

Stop an in-progress protein library screen early

ParametersExpand Collapse

id: str

ReturnsExpand Collapse

class LibraryScreenStopResponse: …

A protein library screening engine run

id: str

Unique ProteinLibraryScreen identifier

completed_at: Optional[datetime]

formatdate-time

created_at: datetime

formatdate-time

data_deleted_at: Optional[datetime]

When the input, output, and result data was permanently deleted. Null if data has not been deleted.

formatdate-time

engine: Literal["boltz-protein-screen"]

Engine used for protein library screen

engine_version: str

Engine version used for protein library screen

error: Optional[Error]

code: str

Machine-readable error code

message: str

Human-readable error message

details: Optional[object]

Additional field-level error details keyed by input path, when available.

input: Optional[Input]

Pipeline input (null if data deleted)

proteins: InputProteins

url: str

URL to download the file

formaturi

url_expires_at: datetime

When the presigned URL expires

formatdate-time

target: InputTarget

Target specification (structure template or template-free)

Accepts one of the following:

class InputTargetStructureTemplateTargetResponse: …

Target defined by an uploaded 3D structure (CIF or PDB file). Only chains included in chain_selection are used.

chain_selection: Dict[str, InputTargetStructureTemplateTargetResponseChainSelection]

Chains selected from the uploaded structure, keyed by chain ID. Only chains listed here are included in the engine run — any chains omitted from this mapping are ignored. Each value defines which residues to keep, which are epitope residues, and which are flexible.

Accepts one of the following:

class InputTargetStructureTemplateTargetResponseChainSelectionStructureTemplateTargetPolymerChainSpec: …

Per-chain specification for a polymer (protein/RNA/DNA) chain in a structure template target.

chain_type: Literal["polymer"]

crop_residues: Union[List[int], Literal["all"]]

0-indexed residue indices to retain from this chain, or 'all' to keep all residues. Residues not listed are excluded from the engine run.

Accepts one of the following:

List[int]

0-indexed residue indices to keep

Literal["all"]

epitope_residues: Optional[List[int]]

0-indexed residue indices where binder contact is desired (the epitope). All indices must be present in crop_residues.

flexible_residues: Optional[List[int]]

0-indexed residue indices allowed to move during design (e.g. flexible loop regions). All indices must be present in crop_residues.

class InputTargetStructureTemplateTargetResponseChainSelectionStructureTemplateTargetLigandChainSpec: …

Per-chain specification for a ligand chain in a structure template target. The full ligand is always included.

chain_type: Literal["ligand"]

structure: InputTargetStructureTemplateTargetResponseStructure

url: str

URL to download the file

formaturi

url_expires_at: datetime

When the presigned URL expires

formatdate-time

type: Literal["structure_template"]

class InputTargetNoTemplateTargetResponse: …

Target defined by sequences only, without a 3D structure template

entities: List[InputTargetNoTemplateTargetResponseEntity]

Entities (proteins, RNA, DNA, ligands) defining the target complex.

Accepts one of the following:

class InputTargetNoTemplateTargetResponseEntityProteinEntityResponse: …

chain_ids: List[str]

Chain IDs for this entity

type: Literal["protein"]

value: str

Amino acid sequence (one-letter codes)

cyclic: Optional[bool]

Whether the sequence is cyclic

modifications: Optional[List[InputTargetNoTemplateTargetResponseEntityProteinEntityResponseModification]]

Post-translational modifications. Optional; defaults to an empty list when omitted.

Accepts one of the following:

class InputTargetNoTemplateTargetResponseEntityProteinEntityResponseModificationCcdModificationResponse: …

residue_index: int

0-based index of the residue to modify

minimum0

type: Literal["ccd"]

value: str

CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine)

class InputTargetNoTemplateTargetResponseEntityProteinEntityResponseModificationSmilesModificationResponse: …

residue_index: int

0-based index of the residue to modify

minimum0

type: Literal["smiles"]

value: str

SMILES string for the modification

class InputTargetNoTemplateTargetResponseEntityRnaEntityResponse: …

chain_ids: List[str]

Chain IDs for this entity

type: Literal["rna"]

value: str

RNA nucleotide sequence (A, C, G, U, N)

cyclic: Optional[bool]

Whether the sequence is cyclic

modifications: Optional[List[InputTargetNoTemplateTargetResponseEntityRnaEntityResponseModification]]

Chemical modifications. Optional; defaults to an empty list when omitted.

Accepts one of the following:

class InputTargetNoTemplateTargetResponseEntityRnaEntityResponseModificationCcdModificationResponse: …

residue_index: int

0-based index of the residue to modify

minimum0

type: Literal["ccd"]

value: str

CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine)

class InputTargetNoTemplateTargetResponseEntityRnaEntityResponseModificationSmilesModificationResponse: …

residue_index: int

0-based index of the residue to modify

minimum0

type: Literal["smiles"]

value: str

SMILES string for the modification

class InputTargetNoTemplateTargetResponseEntityDnaEntityResponse: …

chain_ids: List[str]

Chain IDs for this entity

type: Literal["dna"]

value: str

DNA nucleotide sequence (A, C, G, T, N)

cyclic: Optional[bool]

Whether the sequence is cyclic

modifications: Optional[List[InputTargetNoTemplateTargetResponseEntityDnaEntityResponseModification]]

Chemical modifications. Optional; defaults to an empty list when omitted.

Accepts one of the following:

class InputTargetNoTemplateTargetResponseEntityDnaEntityResponseModificationCcdModificationResponse: …

residue_index: int

0-based index of the residue to modify

minimum0

type: Literal["ccd"]

value: str

CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine)

class InputTargetNoTemplateTargetResponseEntityDnaEntityResponseModificationSmilesModificationResponse: …

residue_index: int

0-based index of the residue to modify

minimum0

type: Literal["smiles"]

value: str

SMILES string for the modification

class InputTargetNoTemplateTargetResponseEntityLigandCcdEntityResponse: …

chain_ids: List[str]

Chain IDs for this ligand

type: Literal["ligand_ccd"]

value: str

CCD code (e.g., ATP, ADP)

class InputTargetNoTemplateTargetResponseEntityLigandSmilesEntityResponse: …

chain_ids: List[str]

Chain IDs for this ligand

type: Literal["ligand_smiles"]

value: str

SMILES string representing the ligand

type: Literal["no_template"]

bonds: Optional[List[InputTargetNoTemplateTargetResponseBond]]

Covalent bond constraints between atoms in the target complex. Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported.

atom1: InputTargetNoTemplateTargetResponseBondAtom1

Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported.

Accepts one of the following:

class InputTargetNoTemplateTargetResponseBondAtom1LigandAtomResponse: …

Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported.

atom_name: str

Standardized atom name (verifiable in CIF file on RCSB). Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead.

chain_id: str

Chain ID containing the atom

type: Literal["ligand_atom"]

class InputTargetNoTemplateTargetResponseBondAtom1PolymerAtomResponse: …

atom_name: str

Standardized atom name (verifiable in CIF file on RCSB)

chain_id: str

Chain ID containing the atom

residue_index: int

0-based residue index

minimum0

type: Literal["polymer_atom"]

atom2: InputTargetNoTemplateTargetResponseBondAtom2

Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported.

Accepts one of the following:

class InputTargetNoTemplateTargetResponseBondAtom2LigandAtomResponse: …

Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported.

atom_name: str

Standardized atom name (verifiable in CIF file on RCSB). Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead.

chain_id: str

Chain ID containing the atom

type: Literal["ligand_atom"]

class InputTargetNoTemplateTargetResponseBondAtom2PolymerAtomResponse: …

atom_name: str

Standardized atom name (verifiable in CIF file on RCSB)

chain_id: str

Chain ID containing the atom

residue_index: int

0-based residue index

minimum0

type: Literal["polymer_atom"]

constraints: Optional[List[InputTargetNoTemplateTargetResponseConstraint]]

Structural constraints (pocket and contact). Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported.

Accepts one of the following:

class InputTargetNoTemplateTargetResponseConstraintPocketConstraintResponse: …

Constrains the binder to interact with specific pocket residues on the target.

binder_chain_id: str

Chain ID of the binder molecule

contact_residues: Dict[str, List[int]]

Binding pocket residues keyed by chain ID. Each key is a chain ID (e.g. "A") and the value is an array of 0-indexed residue indices that define the pocket on that chain.

max_distance_angstrom: float

Maximum allowed distance in Angstroms between binder and pocket residues. Typical range: 4-8 A.

type: Literal["pocket"]

force: Optional[bool]

Whether to force the constraint

class InputTargetNoTemplateTargetResponseConstraintContactConstraintResponse: …

Contact constraint between two tokens. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported.

max_distance_angstrom: float

Maximum distance in Angstroms

token1: InputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken1

Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported.

Accepts one of the following:

class InputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken1PolymerContactTokenResponse: …

chain_id: str

Chain ID

residue_index: int

0-based residue index

minimum0

type: Literal["polymer_contact"]

class InputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken1LigandContactTokenResponse: …

Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported.

atom_name: str

Atom name. Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead.

chain_id: str

Chain ID

type: Literal["ligand_contact"]

token2: InputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken2

Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported.

Accepts one of the following:

class InputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken2PolymerContactTokenResponse: …

chain_id: str

Chain ID

residue_index: int

0-based residue index

minimum0

type: Literal["polymer_contact"]

class InputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken2LigandContactTokenResponse: …

Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported.

atom_name: str

Atom name. Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead.

chain_id: str

Chain ID

type: Literal["ligand_contact"]

type: Literal["contact"]

force: Optional[bool]

Whether to force the constraint

epitope_ligand_chains: Optional[List[str]]

Chain IDs of ligand entities that are part of the binding epitope. Ligands are marked as epitope in full (no residue-level selection).

epitope_residues: Optional[Dict[str, List[int]]]

Polymer chain residues where binder contact is desired (the epitope). Each key is a chain ID of a polymer entity, each value is an array of 0-indexed residue indices.

livemode: bool

Whether this resource was created with a live API key.

progress: Optional[Progress]

num_proteins_failed: int

Number of accepted proteins that reached terminal failure during screening.

minimum0

num_proteins_screened: int

Number of accepted proteins that produced usable screening results.

minimum0

total_proteins_to_screen: int

Total number of proteins accepted into the screening run.

minimum1

latest_result_id: Optional[str]

ID of the latest result

started_at: Optional[datetime]

formatdate-time

status: Literal["pending", "running", "succeeded", 2 more]

Accepts one of the following:

"pending"

"running"

"succeeded"

"failed"

"stopped"

stopped_at: Optional[datetime]

formatdate-time

workspace_id: str

Workspace ID

idempotency_key: Optional[str]

Client-provided idempotency key

Stop a running protein library screen

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
)
response = client.protein.library_screen.stop(
    "id",
)
print(response.id)

{
  "id": "id",
  "completed_at": "2019-12-27T18:11:19.117Z",
  "created_at": "2019-12-27T18:11:19.117Z",
  "data_deleted_at": "2019-12-27T18:11:19.117Z",
  "engine": "boltz-protein-screen",
  "engine_version": "engine_version",
  "error": {
    "code": "code",
    "message": "message",
    "details": {}
  },
  "input": {
    "proteins": {
      "url": "https://example.com",
      "url_expires_at": "2019-12-27T18:11:19.117Z"
    },
    "target": {
      "chain_selection": {
        "A": {
          "chain_type": "polymer",
          "crop_residues": [
            0,
            1,
            2,
            3,
            4,
            5,
            6,
            7,
            8,
            9,
            10,
            11,
            12
          ],
          "epitope_residues": [
            10,
            11,
            12
          ],
          "flexible_residues": [
            5,
            6,
            7
          ]
        }
      },
      "structure": {
        "url": "https://example.com",
        "url_expires_at": "2019-12-27T18:11:19.117Z"
      },
      "type": "structure_template"
    }
  },
  "livemode": true,
  "progress": {
    "num_proteins_failed": 0,
    "num_proteins_screened": 0,
    "total_proteins_to_screen": 1,
    "latest_result_id": "latest_result_id"
  },
  "started_at": "2019-12-27T18:11:19.117Z",
  "status": "pending",
  "stopped_at": "2019-12-27T18:11:19.117Z",
  "workspace_id": "workspace_id",
  "idempotency_key": "idempotency_key"
}

Returns Examples

{
  "id": "id",
  "completed_at": "2019-12-27T18:11:19.117Z",
  "created_at": "2019-12-27T18:11:19.117Z",
  "data_deleted_at": "2019-12-27T18:11:19.117Z",
  "engine": "boltz-protein-screen",
  "engine_version": "engine_version",
  "error": {
    "code": "code",
    "message": "message",
    "details": {}
  },
  "input": {
    "proteins": {
      "url": "https://example.com",
      "url_expires_at": "2019-12-27T18:11:19.117Z"
    },
    "target": {
      "chain_selection": {
        "A": {
          "chain_type": "polymer",
          "crop_residues": [
            0,
            1,
            2,
            3,
            4,
            5,
            6,
            7,
            8,
            9,
            10,
            11,
            12
          ],
          "epitope_residues": [
            10,
            11,
            12
          ],
          "flexible_residues": [
            5,
            6,
            7
          ]
        }
      },
      "structure": {
        "url": "https://example.com",
        "url_expires_at": "2019-12-27T18:11:19.117Z"
      },
      "type": "structure_template"
    }
  },
  "livemode": true,
  "progress": {
    "num_proteins_failed": 0,
    "num_proteins_screened": 0,
    "total_proteins_to_screen": 1,
    "latest_result_id": "latest_result_id"
  },
  "started_at": "2019-12-27T18:11:19.117Z",
  "status": "pending",
  "stopped_at": "2019-12-27T18:11:19.117Z",
  "workspace_id": "workspace_id",
  "idempotency_key": "idempotency_key"
}