API Reference

Small Molecule

Library Screen

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Resume a stopped small molecule library screen

client.SmallMolecule.LibraryScreen.Resume(ctx, id) (*SmallMoleculeLibraryScreenResumeResponse, error)

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

Resume a stopped small molecule library screen from its last checkpoint

ParametersExpand Collapse

id string

ReturnsExpand Collapse

type SmallMoleculeLibraryScreenResumeResponse struct{…}

A small molecule library screening pipeline 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

DeprecatedEngine Boltzmol

Use pipeline instead.

Deprecated. Use pipeline instead.

DeprecatedEngineVersion String1_0

Use pipeline_version instead.

Deprecated. Use pipeline_version instead.

Error SmallMoleculeLibraryScreenResumeResponseError

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 SmallMoleculeLibraryScreenResumeResponseInput

Pipeline input (null if data deleted)

Molecules SmallMoleculeLibraryScreenResumeResponseInputMolecules

URL string

URL to download the file

formaturi

URLExpiresAt Time

When the presigned URL expires

formatdate-time

Target SmallMoleculeLibraryScreenResumeResponseInputTarget

Target protein sequences for small molecule design or screening.

Entities []SmallMoleculeLibraryScreenResumeResponseInputTargetEntity

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 []SmallMoleculeLibraryScreenResumeResponseInputTargetEntityModificationOptional

CCD post-translational modifications. Optional; defaults to an empty list when omitted. SMILES modifications are not supported.

ResidueIndex int64

0-based index of the residue to modify

minimum0

Type Ccd

Modification format. Only CCD polymer modifications are supported.

Value string

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

Bonds []SmallMoleculeLibraryScreenResumeResponseInputTargetBondOptional

Covalent bond constraints between atoms in the target complex. Ligand atom references support CCD atom names and explicitly atom-mapped SMILES atoms.

Atom1 SmallMoleculeLibraryScreenResumeResponseInputTargetBondAtom1Union

Ligand atom reference for a CCD atom or an explicitly atom-mapped SMILES atom.

One of the following:

type SmallMoleculeLibraryScreenResumeResponseInputTargetBondAtom1LigandAtomResponse struct{…}

Ligand atom reference for a CCD atom or an explicitly atom-mapped SMILES atom.

AtomName string

Atom name. For ligand_ccd, use the standardized CIF atom name. For ligand_smiles, explicitly label the atom with numeric atom-map notation: [C:1] is referenced as C1 and [O:2] as O2. The resulting name must be unique within the molecule and at most four characters.

ChainID string

Chain ID containing the atom

Type LigandAtom

type SmallMoleculeLibraryScreenResumeResponseInputTargetBondAtom1PolymerAtomResponse 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 SmallMoleculeLibraryScreenResumeResponseInputTargetBondAtom2Union

Ligand atom reference for a CCD atom or an explicitly atom-mapped SMILES atom.

One of the following:

type SmallMoleculeLibraryScreenResumeResponseInputTargetBondAtom2LigandAtomResponse struct{…}

Ligand atom reference for a CCD atom or an explicitly atom-mapped SMILES atom.

AtomName string

Atom name. For ligand_ccd, use the standardized CIF atom name. For ligand_smiles, explicitly label the atom with numeric atom-map notation: [C:1] is referenced as C1 and [O:2] as O2. The resulting name must be unique within the molecule and at most four characters.

ChainID string

Chain ID containing the atom

Type LigandAtom

type SmallMoleculeLibraryScreenResumeResponseInputTargetBondAtom2PolymerAtomResponse 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 []SmallMoleculeLibraryScreenResumeResponseInputTargetConstraintUnionOptional

Structural constraints (pocket and contact). Ligand atom references support CCD atom names and explicitly atom-mapped SMILES atoms.

One of the following:

type SmallMoleculeLibraryScreenResumeResponseInputTargetConstraintPocketConstraintResponse 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 SmallMoleculeLibraryScreenResumeResponseInputTargetConstraintContactConstraintResponse struct{…}

Maximum-distance contact constraint between two polymer residues or ligand atoms.

MaxDistanceAngstrom float64

Maximum distance in Angstroms

Token1 SmallMoleculeLibraryScreenResumeResponseInputTargetConstraintContactConstraintResponseToken1Union

Ligand contact token for a CCD atom or an explicitly atom-mapped SMILES atom.

One of the following:

type SmallMoleculeLibraryScreenResumeResponseInputTargetConstraintContactConstraintResponseToken1PolymerContactTokenResponse struct{…}

ChainID string

Chain ID

ResidueIndex int64

0-based residue index

minimum0

Type PolymerContact

type SmallMoleculeLibraryScreenResumeResponseInputTargetConstraintContactConstraintResponseToken1LigandContactTokenResponse struct{…}

Ligand contact token for a CCD atom or an explicitly atom-mapped SMILES atom.

AtomName string

Atom name. For ligand_ccd, use the standardized CIF atom name. For ligand_smiles, explicitly label the atom with numeric atom-map notation: [C:1] is referenced as C1 and [O:2] as O2. The resulting name must be unique within the molecule and at most four characters.

ChainID string

Chain ID

Type LigandContact

Token2 SmallMoleculeLibraryScreenResumeResponseInputTargetConstraintContactConstraintResponseToken2Union

Ligand contact token for a CCD atom or an explicitly atom-mapped SMILES atom.

One of the following:

type SmallMoleculeLibraryScreenResumeResponseInputTargetConstraintContactConstraintResponseToken2PolymerContactTokenResponse struct{…}

ChainID string

Chain ID

ResidueIndex int64

0-based residue index

minimum0

Type PolymerContact

type SmallMoleculeLibraryScreenResumeResponseInputTargetConstraintContactConstraintResponseToken2LigandContactTokenResponse struct{…}

Ligand contact token for a CCD atom or an explicitly atom-mapped SMILES atom.

AtomName string

Atom name. For ligand_ccd, use the standardized CIF atom name. For ligand_smiles, explicitly label the atom with numeric atom-map notation: [C:1] is referenced as C1 and [O:2] as O2. The resulting name must be unique within the molecule and at most four characters.

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.

Type stringOptional

Target is defined directly by protein sequences rather than a structure template.

MoleculeFilters SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersOptional

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

BoltzSmartsCatalogFilterLevel SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelOptional

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.

One of the following:

const SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelRecommended SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel = "recommended"

const SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelExtra SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel = "extra"

const SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelAggressive SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel = "aggressive"

const SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelDisabled SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel = "disabled"

CustomFilters []SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterUnionOptional

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

One of the following:

type SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterLipinskiFilterResponse 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 SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponse 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 SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseFractionCsp3Optional

Min/max range constraint for an RDKit molecular descriptor

Max float64Optional

Maximum allowed value (inclusive)

Min float64Optional

Minimum allowed value (inclusive)

MolLogp SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseMolLogpOptional

Min/max range constraint for an RDKit molecular descriptor

Max float64Optional

Maximum allowed value (inclusive)

Min float64Optional

Minimum allowed value (inclusive)

MolWt SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseMolWtOptional

Min/max range constraint for an RDKit molecular descriptor

Max float64Optional

Maximum allowed value (inclusive)

Min float64Optional

Minimum allowed value (inclusive)

NumAromaticRings SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumAromaticRingsOptional

Min/max range constraint for an RDKit molecular descriptor

Max float64Optional

Maximum allowed value (inclusive)

Min float64Optional

Minimum allowed value (inclusive)

NumHAcceptors SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumHAcceptorsOptional

Min/max range constraint for an RDKit molecular descriptor

Max float64Optional

Maximum allowed value (inclusive)

Min float64Optional

Minimum allowed value (inclusive)

NumHDonors SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumHDonorsOptional

Min/max range constraint for an RDKit molecular descriptor

Max float64Optional

Maximum allowed value (inclusive)

Min float64Optional

Minimum allowed value (inclusive)

NumHeteroatoms SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumHeteroatomsOptional

Min/max range constraint for an RDKit molecular descriptor

Max float64Optional

Maximum allowed value (inclusive)

Min float64Optional

Minimum allowed value (inclusive)

NumRings SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumRingsOptional

Min/max range constraint for an RDKit molecular descriptor

Max float64Optional

Maximum allowed value (inclusive)

Min float64Optional

Minimum allowed value (inclusive)

NumRotatableBonds SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumRotatableBondsOptional

Min/max range constraint for an RDKit molecular descriptor

Max float64Optional

Maximum allowed value (inclusive)

Min float64Optional

Minimum allowed value (inclusive)

Tpsa SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseTpsaOptional

Min/max range constraint for an RDKit molecular descriptor

Max float64Optional

Maximum allowed value (inclusive)

Min float64Optional

Minimum allowed value (inclusive)

type SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCustomFilterResponse 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 SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponse struct{…}

Filter molecules using a predefined SMARTS catalog of structural alerts.

Catalog string

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

One of the following:

const SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogPains SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "PAINS"

const SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogPainsA SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "PAINS_A"

const SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogPainsB SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "PAINS_B"

const SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogPainsC SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "PAINS_C"

const SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogBrenk SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "BRENK"

const SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChembl SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL"

const SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblBms SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_BMS"

const SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblDundee SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_Dundee"

const SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblGlaxo SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_Glaxo"

const SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblInpharmatica SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_Inpharmatica"

const SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblLint SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_LINT"

const SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblMlsmr SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_MLSMR"

const SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblSureChEmbl SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_SureChEMBL"

const SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogNih SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "NIH"

Type SmartsCatalogFilter

type SmallMoleculeLibraryScreenResumeResponseInputMoleculeFiltersCustomFilterSmilesRegexFilterResponse 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.

Pipeline Boltzmol

Pipeline used for small molecule library screen

PipelineVersion String1_0

Pipeline version used for small molecule library screen

Progress SmallMoleculeLibraryScreenResumeResponseProgress

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 SmallMoleculeLibraryScreenResumeResponseProgressRejectionSummaryOptional

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 SmallMoleculeLibraryScreenResumeResponseStatus

One of the following:

const SmallMoleculeLibraryScreenResumeResponseStatusPending SmallMoleculeLibraryScreenResumeResponseStatus = "pending"

const SmallMoleculeLibraryScreenResumeResponseStatusRunning SmallMoleculeLibraryScreenResumeResponseStatus = "running"

const SmallMoleculeLibraryScreenResumeResponseStatusSucceeded SmallMoleculeLibraryScreenResumeResponseStatus = "succeeded"

const SmallMoleculeLibraryScreenResumeResponseStatusFailed SmallMoleculeLibraryScreenResumeResponseStatus = "failed"

const SmallMoleculeLibraryScreenResumeResponseStatusStopped SmallMoleculeLibraryScreenResumeResponseStatus = "stopped"

StoppedAt Time

formatdate-time

WorkspaceID string

Workspace ID

IdempotencyKey stringOptional

Client-provided idempotency key

Resume a stopped 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.Resume(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": "boltzmol",
  "engine_version": "1.0",
  "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"
      ],
      "type": "no_template"
    },
    "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,
  "pipeline": "boltzmol",
  "pipeline_version": "1.0",
  "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": "boltzmol",
  "engine_version": "1.0",
  "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"
      ],
      "type": "no_template"
    },
    "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,
  "pipeline": "boltzmol",
  "pipeline_version": "1.0",
  "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"
}