API Reference

Small Molecule

Library Screen

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Stop a running small molecule library screen

client.SmallMolecule.LibraryScreen.Stop(ctx, id) (*SmallMoleculeLibraryScreenStopResponse, error)

POST/compute/v1/small-molecule/library-screen/{id}/stop

Stop an in-progress library screen early

ParametersExpand Collapse

id string

ReturnsExpand Collapse

type SmallMoleculeLibraryScreenStopResponse struct{…}

A small molecule library screening engine run

ID string

Unique SmScreen identifier

CompletedAt Time

formatdate-time

CreatedAt Time

formatdate-time

DataDeletedAt Time

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

formatdate-time

Engine BoltzSmScreen

Engine used for small molecule library screen

EngineVersion string

Engine version used for small molecule library screen

Error SmallMoleculeLibraryScreenStopResponseError

Code string

Machine-readable error code

Message string

Human-readable error message

Details anyoptional

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

Input SmallMoleculeLibraryScreenStopResponseInput

Pipeline input (null if data deleted)

Molecules SmallMoleculeLibraryScreenStopResponseInputMolecules

URL string

URL to download the file

formaturi

URLExpiresAt Time

When the presigned URL expires

formatdate-time

Target SmallMoleculeLibraryScreenStopResponseInputTarget

Target protein with binding pocket for small molecule design or screening

Entities []SmallMoleculeLibraryScreenStopResponseInputTargetEntity

Protein entities defining the target structure. Each entity represents a protein chain.

ChainIDs []string

Chain IDs for this entity

Type Protein

Value string

Amino acid sequence (one-letter codes)

Cyclic booloptional

Whether the sequence is cyclic

Modifications []SmallMoleculeLibraryScreenStopResponseInputTargetEntityModificationUnionoptional

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

Accepts one of the following:

type SmallMoleculeLibraryScreenStopResponseInputTargetEntityModificationCcdModificationResponse struct{…}

ResidueIndex int64

0-based index of the residue to modify

minimum0

Type Ccd

Value string

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

type SmallMoleculeLibraryScreenStopResponseInputTargetEntityModificationSmilesModificationResponse struct{…}

ResidueIndex int64

0-based index of the residue to modify

minimum0

Type Smiles

Value string

SMILES string for the modification

Bonds []SmallMoleculeLibraryScreenStopResponseInputTargetBondoptional

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

Atom1 SmallMoleculeLibraryScreenStopResponseInputTargetBondAtom1Union

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

Accepts one of the following:

type SmallMoleculeLibraryScreenStopResponseInputTargetBondAtom1LigandAtomResponse struct{…}

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

AtomName string

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

ChainID string

Chain ID containing the atom

Type LigandAtom

type SmallMoleculeLibraryScreenStopResponseInputTargetBondAtom1PolymerAtomResponse struct{…}

AtomName string

Standardized atom name (verifiable in CIF file on RCSB)

ChainID string

Chain ID containing the atom

ResidueIndex int64

0-based residue index

minimum0

Type PolymerAtom

Atom2 SmallMoleculeLibraryScreenStopResponseInputTargetBondAtom2Union

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

Accepts one of the following:

type SmallMoleculeLibraryScreenStopResponseInputTargetBondAtom2LigandAtomResponse struct{…}

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

AtomName string

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

ChainID string

Chain ID containing the atom

Type LigandAtom

type SmallMoleculeLibraryScreenStopResponseInputTargetBondAtom2PolymerAtomResponse struct{…}

AtomName string

Standardized atom name (verifiable in CIF file on RCSB)

ChainID string

Chain ID containing the atom

ResidueIndex int64

0-based residue index

minimum0

Type PolymerAtom

Constraints []SmallMoleculeLibraryScreenStopResponseInputTargetConstraintUnionoptional

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

Accepts one of the following:

type SmallMoleculeLibraryScreenStopResponseInputTargetConstraintPocketConstraintResponse struct{…}

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

BinderChainID string

Chain ID of the binder molecule

ContactResidues map[string, []int64]

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.

MaxDistanceAngstrom float64

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

Type Pocket

Force booloptional

Whether to force the constraint

type SmallMoleculeLibraryScreenStopResponseInputTargetConstraintContactConstraintResponse struct{…}

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

MaxDistanceAngstrom float64

Maximum distance in Angstroms

Token1 SmallMoleculeLibraryScreenStopResponseInputTargetConstraintContactConstraintResponseToken1Union

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

Accepts one of the following:

type SmallMoleculeLibraryScreenStopResponseInputTargetConstraintContactConstraintResponseToken1PolymerContactTokenResponse struct{…}

ChainID string

Chain ID

ResidueIndex int64

0-based residue index

minimum0

Type PolymerContact

type SmallMoleculeLibraryScreenStopResponseInputTargetConstraintContactConstraintResponseToken1LigandContactTokenResponse struct{…}

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

AtomName string

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

ChainID string

Chain ID

Type LigandContact

Token2 SmallMoleculeLibraryScreenStopResponseInputTargetConstraintContactConstraintResponseToken2Union

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

Accepts one of the following:

type SmallMoleculeLibraryScreenStopResponseInputTargetConstraintContactConstraintResponseToken2PolymerContactTokenResponse struct{…}

ChainID string

Chain ID

ResidueIndex int64

0-based residue index

minimum0

Type PolymerContact

type SmallMoleculeLibraryScreenStopResponseInputTargetConstraintContactConstraintResponseToken2LigandContactTokenResponse struct{…}

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

AtomName string

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

ChainID string

Chain ID

Type LigandContact

Type Contact

Force booloptional

Whether to force the constraint

PocketResidues map[string, []int64]optional

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 binding pocket on that chain. When provided, these residues guide pocket extraction and add a derived pocket constraint during affinity predictions. That derived constraint remains separate from any explicit pocket constraints in target.constraints. When omitted, the model auto-detects the pocket.

ReferenceLigands []stringoptional

Reference ligands as SMILES strings that help the model identify the binding pocket. When omitted, a set of drug-like default ligands is used for pocket detection.

MoleculeFilters SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersoptional

Molecule filtering configuration. Controls both Boltz built-in SMARTS filtering and custom filters.

BoltzSmartsCatalogFilterLevel SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLeveloptional

Controls the stringency of Boltz's built-in SMARTS structural alert filtering, which removes molecules matching known problematic substructures. 'recommended' (default): applies a curated set of alerts balancing safety and hit rate. 'extra': adds additional alerts beyond the recommended set for stricter filtering. 'aggressive': applies the most comprehensive alert set — may reject viable molecules. 'disabled': turns off Boltz SMARTS filtering entirely; only custom_filters will be applied.

Accepts one of the following:

const SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelRecommended SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel = "recommended"

const SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelExtra SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel = "extra"

const SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelAggressive SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel = "aggressive"

const SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelDisabled SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel = "disabled"

CustomFilters []SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterUnionoptional

Custom filters to apply. Molecules must pass all filters (AND logic).

Accepts one of the following:

type SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterLipinskiFilterResponse struct{…}

Lipinski's Rule of Five filter. Rejects molecules that violate drug-likeness criteria based on molecular weight, LogP, hydrogen bond donors, and hydrogen bond acceptors.

MaxHba float64

Maximum number of hydrogen bond acceptors. Lipinski threshold: 10

MaxHbd float64

Maximum number of hydrogen bond donors. Lipinski threshold: 5

MaxLogp float64

Maximum LogP. Lipinski threshold: 5

MaxMw float64

Maximum molecular weight (Da). Lipinski threshold: 500

Type LipinskiFilter

AllowSingleViolation booloptional

If true, one rule violation is allowed (classic Rule of Five). Defaults to false (all rules must pass).

type SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponse struct{…}

Filter molecules by RDKit molecular descriptors. Each descriptor is constrained to a min/max range. Only descriptors you provide are checked — omitted descriptors are unconstrained.

Type RdkitDescriptorFilter

FractionCsp3 SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseFractionCsp3optional

Min/max range constraint for an RDKit molecular descriptor

Max float64optional

Maximum allowed value (inclusive)

Min float64optional

Minimum allowed value (inclusive)

MolLogp SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseMolLogpoptional

Min/max range constraint for an RDKit molecular descriptor

Max float64optional

Maximum allowed value (inclusive)

Min float64optional

Minimum allowed value (inclusive)

MolWt SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseMolWtoptional

Min/max range constraint for an RDKit molecular descriptor

Max float64optional

Maximum allowed value (inclusive)

Min float64optional

Minimum allowed value (inclusive)

NumAromaticRings SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumAromaticRingsoptional

Min/max range constraint for an RDKit molecular descriptor

Max float64optional

Maximum allowed value (inclusive)

Min float64optional

Minimum allowed value (inclusive)

NumHAcceptors SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumHAcceptorsoptional

Min/max range constraint for an RDKit molecular descriptor

Max float64optional

Maximum allowed value (inclusive)

Min float64optional

Minimum allowed value (inclusive)

NumHDonors SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumHDonorsoptional

Min/max range constraint for an RDKit molecular descriptor

Max float64optional

Maximum allowed value (inclusive)

Min float64optional

Minimum allowed value (inclusive)

NumHeteroatoms SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumHeteroatomsoptional

Min/max range constraint for an RDKit molecular descriptor

Max float64optional

Maximum allowed value (inclusive)

Min float64optional

Minimum allowed value (inclusive)

NumRings SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumRingsoptional

Min/max range constraint for an RDKit molecular descriptor

Max float64optional

Maximum allowed value (inclusive)

Min float64optional

Minimum allowed value (inclusive)

NumRotatableBonds SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumRotatableBondsoptional

Min/max range constraint for an RDKit molecular descriptor

Max float64optional

Maximum allowed value (inclusive)

Min float64optional

Minimum allowed value (inclusive)

Tpsa SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseTpsaoptional

Min/max range constraint for an RDKit molecular descriptor

Max float64optional

Maximum allowed value (inclusive)

Min float64optional

Minimum allowed value (inclusive)

type SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCustomFilterResponse struct{…}

Filter molecules by custom SMARTS patterns. Molecules matching any pattern are rejected.

Patterns []string

SMARTS patterns. Molecules matching any pattern are rejected.

Type SmartsCustomFilter

type SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponse struct{…}

Filter molecules using a predefined SMARTS catalog of structural alerts.

Catalog SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog

Predefined SMARTS catalog to apply. PAINS, BRENK, ChEMBL, and NIH catalogs reject known problematic substructures.

Accepts one of the following:

const SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogPains SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "PAINS"

const SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogPainsA SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "PAINS_A"

const SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogPainsB SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "PAINS_B"

const SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogPainsC SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "PAINS_C"

const SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogBrenk SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "BRENK"

const SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChembl SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL"

const SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblBms SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_BMS"

const SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblDundee SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_Dundee"

const SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblGlaxo SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_Glaxo"

const SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblInpharmatica SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_Inpharmatica"

const SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblLint SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_LINT"

const SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblMlsmr SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_MLSMR"

const SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblSureChEmbl SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_SureChEMBL"

const SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogNih SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "NIH"

Type SmartsCatalogFilter

type SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmilesRegexFilterResponse struct{…}

Filter molecules by regex patterns on their SMILES representation.

Patterns []string

Regex patterns applied to SMILES strings. Molecules matching any pattern are rejected.

Type SmilesRegexFilter

Livemode bool

Whether this resource was created with a live API key.

Progress SmallMoleculeLibraryScreenStopResponseProgress

NumMoleculesFailed int64

Number of accepted molecules that reached terminal failure during screening.

minimum0

NumMoleculesScreened int64

Number of accepted molecules that produced usable screening results.

minimum0

TotalMoleculesToScreen int64

Total number of molecules accepted into screening after server-side validation and filtering.

minimum0

LatestResultID stringoptional

ID of the most recently screened result

RejectionSummary SmallMoleculeLibraryScreenStopResponseProgressRejectionSummaryoptional

FilteredCount int64

Number of submitted molecules removed by server-side filtering rules.

minimum0

InvalidCount int64

Number of submitted molecules rejected as invalid input.

minimum0

StartedAt Time

formatdate-time

Status SmallMoleculeLibraryScreenStopResponseStatus

Accepts one of the following:

const SmallMoleculeLibraryScreenStopResponseStatusPending SmallMoleculeLibraryScreenStopResponseStatus = "pending"

const SmallMoleculeLibraryScreenStopResponseStatusRunning SmallMoleculeLibraryScreenStopResponseStatus = "running"

const SmallMoleculeLibraryScreenStopResponseStatusSucceeded SmallMoleculeLibraryScreenStopResponseStatus = "succeeded"

const SmallMoleculeLibraryScreenStopResponseStatusFailed SmallMoleculeLibraryScreenStopResponseStatus = "failed"

const SmallMoleculeLibraryScreenStopResponseStatusStopped SmallMoleculeLibraryScreenStopResponseStatus = "stopped"

StoppedAt Time

formatdate-time

WorkspaceID string

Workspace ID

IdempotencyKey stringoptional

Client-provided idempotency key

Stop a running small molecule library screen

Go

HTTP

TypeScript

Python

Go

CLI Tool

package main

import (
  "context"
  "fmt"

  "github.com/boltz-bio/boltz-api-go"
  "github.com/boltz-bio/boltz-api-go/option"
)

func main() {
  client := boltzapi.NewClient(
    option.WithAPIKey("My API Key"),
  )
  response, err := client.SmallMolecule.LibraryScreen.Stop(context.TODO(), "id")
  if err != nil {
    panic(err.Error())
  }
  fmt.Printf("%+v\n", response.ID)
}

200 example

{
  "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-sm-screen",
  "engine_version": "engine_version",
  "error": {
    "code": "code",
    "message": "message",
    "details": {}
  },
  "input": {
    "molecules": {
      "url": "https://example.com",
      "url_expires_at": "2019-12-27T18:11:19.117Z"
    },
    "target": {
      "entities": [
        {
          "chain_ids": [
            "string"
          ],
          "type": "protein",
          "value": "value",
          "cyclic": true,
          "modifications": [
            {
              "residue_index": 0,
              "type": "ccd",
              "value": "value"
            }
          ]
        }
      ],
      "bonds": [
        {
          "atom1": {
            "atom_name": "atom_name",
            "chain_id": "chain_id",
            "type": "ligand_atom"
          },
          "atom2": {
            "atom_name": "atom_name",
            "chain_id": "chain_id",
            "type": "ligand_atom"
          }
        }
      ],
      "constraints": [
        {
          "binder_chain_id": "binder_chain_id",
          "contact_residues": {
            "A": [
              42,
              43,
              44,
              67,
              68,
              69
            ]
          },
          "max_distance_angstrom": 0,
          "type": "pocket",
          "force": true
        }
      ],
      "pocket_residues": {
        "A": [
          42,
          43,
          44,
          67,
          68,
          69
        ]
      },
      "reference_ligands": [
        "string"
      ]
    },
    "molecule_filters": {
      "boltz_smarts_catalog_filter_level": "recommended",
      "custom_filters": [
        {
          "max_hba": 0,
          "max_hbd": 0,
          "max_logp": 0,
          "max_mw": 0,
          "type": "lipinski_filter",
          "allow_single_violation": true
        }
      ]
    }
  },
  "livemode": true,
  "progress": {
    "num_molecules_failed": 0,
    "num_molecules_screened": 0,
    "total_molecules_to_screen": 0,
    "latest_result_id": "latest_result_id",
    "rejection_summary": {
      "filtered_count": 0,
      "invalid_count": 0
    }
  },
  "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

200 example

{
  "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-sm-screen",
  "engine_version": "engine_version",
  "error": {
    "code": "code",
    "message": "message",
    "details": {}
  },
  "input": {
    "molecules": {
      "url": "https://example.com",
      "url_expires_at": "2019-12-27T18:11:19.117Z"
    },
    "target": {
      "entities": [
        {
          "chain_ids": [
            "string"
          ],
          "type": "protein",
          "value": "value",
          "cyclic": true,
          "modifications": [
            {
              "residue_index": 0,
              "type": "ccd",
              "value": "value"
            }
          ]
        }
      ],
      "bonds": [
        {
          "atom1": {
            "atom_name": "atom_name",
            "chain_id": "chain_id",
            "type": "ligand_atom"
          },
          "atom2": {
            "atom_name": "atom_name",
            "chain_id": "chain_id",
            "type": "ligand_atom"
          }
        }
      ],
      "constraints": [
        {
          "binder_chain_id": "binder_chain_id",
          "contact_residues": {
            "A": [
              42,
              43,
              44,
              67,
              68,
              69
            ]
          },
          "max_distance_angstrom": 0,
          "type": "pocket",
          "force": true
        }
      ],
      "pocket_residues": {
        "A": [
          42,
          43,
          44,
          67,
          68,
          69
        ]
      },
      "reference_ligands": [
        "string"
      ]
    },
    "molecule_filters": {
      "boltz_smarts_catalog_filter_level": "recommended",
      "custom_filters": [
        {
          "max_hba": 0,
          "max_hbd": 0,
          "max_logp": 0,
          "max_mw": 0,
          "type": "lipinski_filter",
          "allow_single_violation": true
        }
      ]
    }
  },
  "livemode": true,
  "progress": {
    "num_molecules_failed": 0,
    "num_molecules_screened": 0,
    "total_molecules_to_screen": 0,
    "latest_result_id": "latest_result_id",
    "rejection_summary": {
      "filtered_count": 0,
      "invalid_count": 0
    }
  },
  "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"
}