API Reference

Small Molecule

Design

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Stop a running small molecule design run

client.SmallMolecule.Design.Stop(ctx, id) (*SmallMoleculeDesignStopResponse, error)

POST/compute/v1/small-molecule/design/{id}/stop

Stop an in-progress design run early

ParametersExpand Collapse

id string

ReturnsExpand Collapse

type SmallMoleculeDesignStopResponse struct{…}

A small molecule design pipeline 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

DeprecatedEngine Boltzmol

Use pipeline instead.

Deprecated. Use pipeline instead.

DeprecatedEngineVersion String1_0

Use pipeline_version instead.

Deprecated. Use pipeline_version instead.

Error SmallMoleculeDesignStopResponseError

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 SmallMoleculeDesignStopResponseInput

Pipeline input (null if data deleted)

NumMolecules int64

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

minimum10

maximum1000000

Target SmallMoleculeDesignStopResponseInputTarget

Target protein sequences for small molecule design or screening.

Entities []SmallMoleculeDesignStopResponseInputTargetEntityUnion

Protein and glycan entities defining the target structure. At least one protein entity is required.

One of the following:

type SmallMoleculeDesignStopResponseInputTargetEntityProteinEntityResponse struct{…}

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 []SmallMoleculeDesignStopResponseInputTargetEntityProteinEntityResponseModificationOptional

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)

type SmallMoleculeDesignStopResponseInputTargetEntityGlycanEntityResponse struct{…}

Branched glycan represented as an explicit graph of CCD monosaccharide residues. Declare internal connectivity in this entity and cross-entity attachments in the request-level bonds array.

Bonds []SmallMoleculeDesignStopResponseInputTargetEntityGlycanEntityResponseBond

Internal covalent bonds connecting the glycan residues. A single-residue glycan uses an empty array.

Atom1 SmallMoleculeDesignStopResponseInputTargetEntityGlycanEntityResponseBondAtom1

AtomID string

Exact atom identifier from the residue CCD entry (_chem_comp_atom.atom_id)

minLength1

maxLength4

ResidueID string

Request-local ID of the glycan residue containing the atom

minLength1

Atom2 SmallMoleculeDesignStopResponseInputTargetEntityGlycanEntityResponseBondAtom2

AtomID string

Exact atom identifier from the residue CCD entry (_chem_comp_atom.atom_id)

minLength1

maxLength4

ResidueID string

Request-local ID of the glycan residue containing the atom

minLength1

ChainIDs []string

Chain IDs for identical copies of this glycan

Residues []SmallMoleculeDesignStopResponseInputTargetEntityGlycanEntityResponseResidue

CCD residues in the glycan. Array order is not part of the public residue identity; bonds reference residue IDs.

ID string

Request-local residue ID used by glycan bonds and external atom references

minLength1

Ccd string

CCD code for this monosaccharide residue (for example NAG, BMA, or FUC)

minLength1

Type Glycan

Bonds []SmallMoleculeDesignStopResponseInputTargetBondOptional

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

Atom1 SmallMoleculeDesignStopResponseInputTargetBondAtom1Union

Atom reference for a specific CCD residue in a glycan graph.

One of the following:

type SmallMoleculeDesignStopResponseInputTargetBondAtom1PolymerAtomResponse 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

type SmallMoleculeDesignStopResponseInputTargetBondAtom1CcdAtomResponse struct{…}

Atom reference for a specific CCD residue in a glycan graph.

AtomID string

Exact atom identifier from the residue CCD entry (_chem_comp_atom.atom_id)

minLength1

maxLength4

ChainID string

Chain ID containing the CCD residue

ResidueID string

Request-local residue ID declared by the graph entity

minLength1

Type CcdAtom

type SmallMoleculeDesignStopResponseInputTargetBondAtom1SmilesAtomResponse struct{…}

Atom reference using an explicit numeric atom-map in the input SMILES.

AtomMap int64

Numeric atom-map identifier from the input SMILES (for example 7 for [C:7])

minimum1

ChainID string

Chain ID containing the SMILES ligand

Type SmilesAtom

type SmallMoleculeDesignStopResponseInputTargetBondAtom1LigandAtomResponse struct{…}

Atom reference for a single-residue ligand_ccd or an explicitly atom-mapped SMILES ligand. Glycan bonds use ccd_atom; new SMILES bonds should use 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

Atom2 SmallMoleculeDesignStopResponseInputTargetBondAtom2Union

Atom reference for a specific CCD residue in a glycan graph.

One of the following:

type SmallMoleculeDesignStopResponseInputTargetBondAtom2PolymerAtomResponse 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

type SmallMoleculeDesignStopResponseInputTargetBondAtom2CcdAtomResponse struct{…}

Atom reference for a specific CCD residue in a glycan graph.

AtomID string

Exact atom identifier from the residue CCD entry (_chem_comp_atom.atom_id)

minLength1

maxLength4

ChainID string

Chain ID containing the CCD residue

ResidueID string

Request-local residue ID declared by the graph entity

minLength1

Type CcdAtom

type SmallMoleculeDesignStopResponseInputTargetBondAtom2SmilesAtomResponse struct{…}

Atom reference using an explicit numeric atom-map in the input SMILES.

AtomMap int64

Numeric atom-map identifier from the input SMILES (for example 7 for [C:7])

minimum1

ChainID string

Chain ID containing the SMILES ligand

Type SmilesAtom

type SmallMoleculeDesignStopResponseInputTargetBondAtom2LigandAtomResponse struct{…}

Atom reference for a single-residue ligand_ccd or an explicitly atom-mapped SMILES ligand. Glycan bonds use ccd_atom; new SMILES bonds should use 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

Constraints []SmallMoleculeDesignStopResponseInputTargetConstraintUnionOptional

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

One of the following:

type SmallMoleculeDesignStopResponseInputTargetConstraintPocketConstraintResponse 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 SmallMoleculeDesignStopResponseInputTargetConstraintContactConstraintResponse struct{…}

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

MaxDistanceAngstrom float64

Maximum distance in Angstroms

Token1 SmallMoleculeDesignStopResponseInputTargetConstraintContactConstraintResponseToken1Union

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

One of the following:

type SmallMoleculeDesignStopResponseInputTargetConstraintContactConstraintResponseToken1PolymerContactTokenResponse struct{…}

ChainID string

Chain ID

ResidueIndex int64

0-based residue index

minimum0

Type PolymerContact

type SmallMoleculeDesignStopResponseInputTargetConstraintContactConstraintResponseToken1LigandContactTokenResponse 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 SmallMoleculeDesignStopResponseInputTargetConstraintContactConstraintResponseToken2Union

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

One of the following:

type SmallMoleculeDesignStopResponseInputTargetConstraintContactConstraintResponseToken2PolymerContactTokenResponse struct{…}

ChainID string

Chain ID

ResidueIndex int64

0-based residue index

minimum0

Type PolymerContact

type SmallMoleculeDesignStopResponseInputTargetConstraintContactConstraintResponseToken2LigandContactTokenResponse 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.

ChemicalSpace SmallMoleculeDesignStopResponseInputChemicalSpaceOptional

Chemical space to constrain generated molecules. Use ‘enamine_real’ for the Enamine REAL chemical space, ‘wuxi_galaxi’ for the WuXi GalaXi chemical space, or ‘none’ to disable chemical-space filtering.

One of the following:

const SmallMoleculeDesignStopResponseInputChemicalSpaceEnamineReal SmallMoleculeDesignStopResponseInputChemicalSpace = "enamine_real"

const SmallMoleculeDesignStopResponseInputChemicalSpaceNone SmallMoleculeDesignStopResponseInputChemicalSpace = "none"

const SmallMoleculeDesignStopResponseInputChemicalSpaceWuxiGalaxi SmallMoleculeDesignStopResponseInputChemicalSpace = "wuxi_galaxi"

IdempotencyKey stringOptional

Client-provided key to prevent duplicate submissions on retries

maxLength255

MoleculeFilters SmallMoleculeDesignStopResponseInputMoleculeFiltersOptional

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

BoltzSmartsCatalogFilterLevel SmallMoleculeDesignStopResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelOptional

Controls the stringency of Boltz’s built-in SMARTS structural alert filtering, which removes molecules matching known problematic substructures. When omitted, small-molecule design and library screen use ‘recommended’, while Explore uses ‘disabled’. ‘recommended’: 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 SmallMoleculeDesignStopResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelRecommended SmallMoleculeDesignStopResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel = "recommended"

const SmallMoleculeDesignStopResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelExtra SmallMoleculeDesignStopResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel = "extra"

const SmallMoleculeDesignStopResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelAggressive SmallMoleculeDesignStopResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel = "aggressive"

const SmallMoleculeDesignStopResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelDisabled SmallMoleculeDesignStopResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel = "disabled"

CustomFilters []SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterUnionOptional

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

One of the following:

type SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterLipinskiFilterResponse 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 SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponse 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 SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseFractionCsp3Optional

Min/max range constraint for an RDKit molecular descriptor

Max float64Optional

Maximum allowed value (inclusive)

Min float64Optional

Minimum allowed value (inclusive)

MolLogp SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseMolLogpOptional

Min/max range constraint for an RDKit molecular descriptor

Max float64Optional

Maximum allowed value (inclusive)

Min float64Optional

Minimum allowed value (inclusive)

MolWt SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseMolWtOptional

Min/max range constraint for an RDKit molecular descriptor

Max float64Optional

Maximum allowed value (inclusive)

Min float64Optional

Minimum allowed value (inclusive)

NumAromaticRings SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumAromaticRingsOptional

Min/max range constraint for an RDKit molecular descriptor

Max float64Optional

Maximum allowed value (inclusive)

Min float64Optional

Minimum allowed value (inclusive)

NumHAcceptors SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumHAcceptorsOptional

Min/max range constraint for an RDKit molecular descriptor

Max float64Optional

Maximum allowed value (inclusive)

Min float64Optional

Minimum allowed value (inclusive)

NumHDonors SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumHDonorsOptional

Min/max range constraint for an RDKit molecular descriptor

Max float64Optional

Maximum allowed value (inclusive)

Min float64Optional

Minimum allowed value (inclusive)

NumHeteroatoms SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumHeteroatomsOptional

Min/max range constraint for an RDKit molecular descriptor

Max float64Optional

Maximum allowed value (inclusive)

Min float64Optional

Minimum allowed value (inclusive)

NumRings SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumRingsOptional

Min/max range constraint for an RDKit molecular descriptor

Max float64Optional

Maximum allowed value (inclusive)

Min float64Optional

Minimum allowed value (inclusive)

NumRotatableBonds SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumRotatableBondsOptional

Min/max range constraint for an RDKit molecular descriptor

Max float64Optional

Maximum allowed value (inclusive)

Min float64Optional

Minimum allowed value (inclusive)

Tpsa SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseTpsaOptional

Min/max range constraint for an RDKit molecular descriptor

Max float64Optional

Maximum allowed value (inclusive)

Min float64Optional

Minimum allowed value (inclusive)

type SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCustomFilterResponse 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 SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponse 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 SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogPains SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "PAINS"

const SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogPainsA SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "PAINS_A"

const SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogPainsB SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "PAINS_B"

const SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogPainsC SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "PAINS_C"

const SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogBrenk SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "BRENK"

const SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChembl SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL"

const SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblBms SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_BMS"

const SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblDundee SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_Dundee"

const SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblGlaxo SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_Glaxo"

const SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblInpharmatica SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_Inpharmatica"

const SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblLint SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_LINT"

const SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblMlsmr SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_MLSMR"

const SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblSureChEmbl SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_SureChEMBL"

const SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogNih SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "NIH"

Type SmartsCatalogFilter

type SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmilesRegexFilterResponse 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.

Pipeline Boltzmol

Pipeline used for small molecule design

PipelineVersion String1_0

Pipeline version used for small molecule design

Progress SmallMoleculeDesignStopResponseProgress

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 SmallMoleculeDesignStopResponseStatus

One of the following:

const SmallMoleculeDesignStopResponseStatusPending SmallMoleculeDesignStopResponseStatus = "pending"

const SmallMoleculeDesignStopResponseStatusRunning SmallMoleculeDesignStopResponseStatus = "running"

const SmallMoleculeDesignStopResponseStatusSucceeded SmallMoleculeDesignStopResponseStatus = "succeeded"

const SmallMoleculeDesignStopResponseStatusFailed SmallMoleculeDesignStopResponseStatus = "failed"

const SmallMoleculeDesignStopResponseStatusStopped SmallMoleculeDesignStopResponseStatus = "stopped"

StoppedAt Time

formatdate-time

WorkspaceID string

Workspace ID

IdempotencyKey stringOptional

Client-provided idempotency key

Stop a running small molecule design run

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.WithBaseURL("https://api.boltz.bio"),
    option.WithAPIKey("My API Key"),
  )
  response, err := client.SmallMolecule.Design.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": "boltzmol",
  "engine_version": "1.0",
  "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",
            "residue_index": 0,
            "type": "polymer_atom"
          },
          "atom2": {
            "atom_name": "atom_name",
            "chain_id": "chain_id",
            "residue_index": 0,
            "type": "polymer_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"
    },
    "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,
  "pipeline": "boltzmol",
  "pipeline_version": "1.0",
  "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": "boltzmol",
  "engine_version": "1.0",
  "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",
            "residue_index": 0,
            "type": "polymer_atom"
          },
          "atom2": {
            "atom_name": "atom_name",
            "chain_id": "chain_id",
            "residue_index": 0,
            "type": "polymer_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"
    },
    "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,
  "pipeline": "boltzmol",
  "pipeline_version": "1.0",
  "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"
}