API Reference

Small Molecule

Design

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Get small molecule design run status

client.SmallMolecule.Design.Get(ctx, id, query) (*SmallMoleculeDesignGetResponse, error)

GET/compute/v1/small-molecule/design/{id}

Retrieve a design run by ID, including progress and status

ParametersExpand Collapse

id string

query SmallMoleculeDesignGetParams

WorkspaceID param.Field[string]optional

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

ReturnsExpand Collapse

type SmallMoleculeDesignGetResponse struct{…}

A small molecule design engine run that generates novel molecules

ID string

Unique SmDesignRun 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 BoltzSmDesign

Engine used for small molecule design

EngineVersion string

Engine version used for small molecule design

Error SmallMoleculeDesignGetResponseError

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 SmallMoleculeDesignGetResponseInput

Pipeline input (null if data deleted)

NumMolecules int64

Number of molecules to generate. Must be between 10 and 1,000,000.

minimum10

maximum1000000

Target SmallMoleculeDesignGetResponseInputTarget

Target protein with binding pocket for small molecule design or screening

Entities []SmallMoleculeDesignGetResponseInputTargetEntity

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 []SmallMoleculeDesignGetResponseInputTargetEntityModificationUnionoptional

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

Accepts one of the following:

type SmallMoleculeDesignGetResponseInputTargetEntityModificationCcdModificationResponse 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 SmallMoleculeDesignGetResponseInputTargetEntityModificationSmilesModificationResponse struct{…}

ResidueIndex int64

0-based index of the residue to modify

minimum0

Type Smiles

Value string

SMILES string for the modification

Bonds []SmallMoleculeDesignGetResponseInputTargetBondoptional

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

Atom1 SmallMoleculeDesignGetResponseInputTargetBondAtom1Union

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

Accepts one of the following:

type SmallMoleculeDesignGetResponseInputTargetBondAtom1LigandAtomResponse 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 SmallMoleculeDesignGetResponseInputTargetBondAtom1PolymerAtomResponse 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 SmallMoleculeDesignGetResponseInputTargetBondAtom2Union

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

Accepts one of the following:

type SmallMoleculeDesignGetResponseInputTargetBondAtom2LigandAtomResponse 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 SmallMoleculeDesignGetResponseInputTargetBondAtom2PolymerAtomResponse 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 []SmallMoleculeDesignGetResponseInputTargetConstraintUnionoptional

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

Accepts one of the following:

type SmallMoleculeDesignGetResponseInputTargetConstraintPocketConstraintResponse 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 SmallMoleculeDesignGetResponseInputTargetConstraintContactConstraintResponse 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 SmallMoleculeDesignGetResponseInputTargetConstraintContactConstraintResponseToken1Union

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

Accepts one of the following:

type SmallMoleculeDesignGetResponseInputTargetConstraintContactConstraintResponseToken1PolymerContactTokenResponse struct{…}

ChainID string

Chain ID

ResidueIndex int64

0-based residue index

minimum0

Type PolymerContact

type SmallMoleculeDesignGetResponseInputTargetConstraintContactConstraintResponseToken1LigandContactTokenResponse 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 SmallMoleculeDesignGetResponseInputTargetConstraintContactConstraintResponseToken2Union

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

Accepts one of the following:

type SmallMoleculeDesignGetResponseInputTargetConstraintContactConstraintResponseToken2PolymerContactTokenResponse struct{…}

ChainID string

Chain ID

ResidueIndex int64

0-based residue index

minimum0

Type PolymerContact

type SmallMoleculeDesignGetResponseInputTargetConstraintContactConstraintResponseToken2LigandContactTokenResponse 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.

ChemicalSpace stringoptional

Chemical space to constrain generated molecules. Currently only 'enamine_real' (Enamine REAL chemical space) is supported. Additional options may be added in the future.

IdempotencyKey stringoptional

Client-provided key to prevent duplicate submissions on retries

maxLength255

MoleculeFilters SmallMoleculeDesignGetResponseInputMoleculeFiltersoptional

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

BoltzSmartsCatalogFilterLevel SmallMoleculeDesignGetResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLeveloptional

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 SmallMoleculeDesignGetResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelRecommended SmallMoleculeDesignGetResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel = "recommended"

const SmallMoleculeDesignGetResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelExtra SmallMoleculeDesignGetResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel = "extra"

const SmallMoleculeDesignGetResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelAggressive SmallMoleculeDesignGetResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel = "aggressive"

const SmallMoleculeDesignGetResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelDisabled SmallMoleculeDesignGetResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel = "disabled"

CustomFilters []SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterUnionoptional

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

Accepts one of the following:

type SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterLipinskiFilterResponse 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 SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponse 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 SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseFractionCsp3optional

Min/max range constraint for an RDKit molecular descriptor

Max float64optional

Maximum allowed value (inclusive)

Min float64optional

Minimum allowed value (inclusive)

MolLogp SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseMolLogpoptional

Min/max range constraint for an RDKit molecular descriptor

Max float64optional

Maximum allowed value (inclusive)

Min float64optional

Minimum allowed value (inclusive)

MolWt SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseMolWtoptional

Min/max range constraint for an RDKit molecular descriptor

Max float64optional

Maximum allowed value (inclusive)

Min float64optional

Minimum allowed value (inclusive)

NumAromaticRings SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumAromaticRingsoptional

Min/max range constraint for an RDKit molecular descriptor

Max float64optional

Maximum allowed value (inclusive)

Min float64optional

Minimum allowed value (inclusive)

NumHAcceptors SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumHAcceptorsoptional

Min/max range constraint for an RDKit molecular descriptor

Max float64optional

Maximum allowed value (inclusive)

Min float64optional

Minimum allowed value (inclusive)

NumHDonors SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumHDonorsoptional

Min/max range constraint for an RDKit molecular descriptor

Max float64optional

Maximum allowed value (inclusive)

Min float64optional

Minimum allowed value (inclusive)

NumHeteroatoms SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumHeteroatomsoptional

Min/max range constraint for an RDKit molecular descriptor

Max float64optional

Maximum allowed value (inclusive)

Min float64optional

Minimum allowed value (inclusive)

NumRings SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumRingsoptional

Min/max range constraint for an RDKit molecular descriptor

Max float64optional

Maximum allowed value (inclusive)

Min float64optional

Minimum allowed value (inclusive)

NumRotatableBonds SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumRotatableBondsoptional

Min/max range constraint for an RDKit molecular descriptor

Max float64optional

Maximum allowed value (inclusive)

Min float64optional

Minimum allowed value (inclusive)

Tpsa SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseTpsaoptional

Min/max range constraint for an RDKit molecular descriptor

Max float64optional

Maximum allowed value (inclusive)

Min float64optional

Minimum allowed value (inclusive)

type SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCustomFilterResponse 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 SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponse struct{…}

Filter molecules using a predefined SMARTS catalog of structural alerts.

Catalog SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog

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

Accepts one of the following:

const SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogPains SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "PAINS"

const SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogPainsA SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "PAINS_A"

const SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogPainsB SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "PAINS_B"

const SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogPainsC SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "PAINS_C"

const SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogBrenk SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "BRENK"

const SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChembl SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL"

const SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblBms SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_BMS"

const SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblDundee SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_Dundee"

const SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblGlaxo SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_Glaxo"

const SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblInpharmatica SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_Inpharmatica"

const SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblLint SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_LINT"

const SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblMlsmr SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_MLSMR"

const SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblSureChEmbl SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_SureChEMBL"

const SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogNih SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "NIH"

Type SmartsCatalogFilter

type SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmilesRegexFilterResponse 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

WorkspaceID stringoptional

Target workspace ID (admin keys only; ignored for workspace keys)

Livemode bool

Whether this resource was created with a live API key.

Progress SmallMoleculeDesignGetResponseProgress

NumMoleculesGenerated int64

Number of molecules generated so far

minimum0

TotalMoleculesToGenerate int64

Total number of molecules requested

minimum1

LatestResultID stringoptional

ID of the most recently generated result

StartedAt Time

formatdate-time

Status SmallMoleculeDesignGetResponseStatus

Accepts one of the following:

const SmallMoleculeDesignGetResponseStatusPending SmallMoleculeDesignGetResponseStatus = "pending"

const SmallMoleculeDesignGetResponseStatusRunning SmallMoleculeDesignGetResponseStatus = "running"

const SmallMoleculeDesignGetResponseStatusSucceeded SmallMoleculeDesignGetResponseStatus = "succeeded"

const SmallMoleculeDesignGetResponseStatusFailed SmallMoleculeDesignGetResponseStatus = "failed"

const SmallMoleculeDesignGetResponseStatusStopped SmallMoleculeDesignGetResponseStatus = "stopped"

StoppedAt Time

formatdate-time

WorkspaceID string

Workspace ID

IdempotencyKey stringoptional

Client-provided idempotency key

Get small molecule design run status

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"),
  )
  design, err := client.SmallMolecule.Design.Get(
    context.TODO(),
    "id",
    boltzapi.SmallMoleculeDesignGetParams{

    },
  )
  if err != nil {
    panic(err.Error())
  }
  fmt.Printf("%+v\n", design.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-design",
  "engine_version": "engine_version",
  "error": {
    "code": "code",
    "message": "message",
    "details": {}
  },
  "input": {
    "num_molecules": 10,
    "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"
      ]
    },
    "chemical_space": "enamine_real",
    "idempotency_key": "idempotency_key",
    "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
        }
      ]
    },
    "workspace_id": "workspace_id"
  },
  "livemode": true,
  "progress": {
    "num_molecules_generated": 0,
    "total_molecules_to_generate": 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

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-design",
  "engine_version": "engine_version",
  "error": {
    "code": "code",
    "message": "message",
    "details": {}
  },
  "input": {
    "num_molecules": 10,
    "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"
      ]
    },
    "chemical_space": "enamine_real",
    "idempotency_key": "idempotency_key",
    "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
        }
      ]
    },
    "workspace_id": "workspace_id"
  },
  "livemode": true,
  "progress": {
    "num_molecules_generated": 0,
    "total_molecules_to_generate": 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"
}