API Reference

Predictions

Structure And Binding

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Start a structure and binding prediction

client.Predictions.StructureAndBinding.Start(ctx, body) (*PredictionStructureAndBindingStartResponse, error)

POST/compute/v1/predictions/structure-and-binding

Submit a prediction job that produces 3D structure coordinates and confidence scores for the input molecular complex, with optional binding metrics.

ParametersExpand Collapse

body PredictionStructureAndBindingStartParams

Input param.Field[PredictionStructureAndBindingStartParamsInput]

Entities []PredictionStructureAndBindingStartParamsInputEntityUnion

Entities (proteins, RNA, DNA, ligands) forming the complex to predict. Order determines chain assignment.

Accepts one of the following:

type PredictionStructureAndBindingStartParamsInputEntityProteinEntity 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 []PredictionStructureAndBindingStartParamsInputEntityProteinEntityModificationUnionoptional

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

Accepts one of the following:

type PredictionStructureAndBindingStartParamsInputEntityProteinEntityModificationCcdModification 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 PredictionStructureAndBindingStartParamsInputEntityProteinEntityModificationSmilesModification struct{…}

ResidueIndex int64

0-based index of the residue to modify

minimum0

Type Smiles

Value string

SMILES string for the modification

type PredictionStructureAndBindingStartParamsInputEntityRnaEntity struct{…}

ChainIDs []string

Chain IDs for this entity

Type Rna

Value string

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

Cyclic booloptional

Whether the sequence is cyclic

Modifications []PredictionStructureAndBindingStartParamsInputEntityRnaEntityModificationUnionoptional

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

Accepts one of the following:

type PredictionStructureAndBindingStartParamsInputEntityRnaEntityModificationCcdModification 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 PredictionStructureAndBindingStartParamsInputEntityRnaEntityModificationSmilesModification struct{…}

ResidueIndex int64

0-based index of the residue to modify

minimum0

Type Smiles

Value string

SMILES string for the modification

type PredictionStructureAndBindingStartParamsInputEntityDnaEntity struct{…}

ChainIDs []string

Chain IDs for this entity

Type Dna

Value string

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

Cyclic booloptional

Whether the sequence is cyclic

Modifications []PredictionStructureAndBindingStartParamsInputEntityDnaEntityModificationUnionoptional

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

Accepts one of the following:

type PredictionStructureAndBindingStartParamsInputEntityDnaEntityModificationCcdModification 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 PredictionStructureAndBindingStartParamsInputEntityDnaEntityModificationSmilesModification struct{…}

ResidueIndex int64

0-based index of the residue to modify

minimum0

Type Smiles

Value string

SMILES string for the modification

type PredictionStructureAndBindingStartParamsInputEntityLigandCcdEntity struct{…}

ChainIDs []string

Chain IDs for this ligand

Type LigandCcd

Value string

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

type PredictionStructureAndBindingStartParamsInputEntityLigandSmilesEntity struct{…}

ChainIDs []string

Chain IDs for this ligand

Type LigandSmiles

Value string

SMILES string representing the ligand

Binding PredictionStructureAndBindingStartParamsInputBindingUnionoptional

Accepts one of the following:

type PredictionStructureAndBindingStartParamsInputBindingLigandProteinBinding struct{…}

BinderChainID string

Chain ID of the ligand binder (must have exactly 1 copy, <50 atoms, and only ligands+proteins in entities)

Type LigandProteinBinding

type PredictionStructureAndBindingStartParamsInputBindingProteinProteinBinding struct{…}

BinderChainIDs []string

Chain IDs of the protein binders

Type ProteinProteinBinding

Bonds []PredictionStructureAndBindingStartParamsInputBondoptional

Bond constraints between atoms. Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported.

Atom1 PredictionStructureAndBindingStartParamsInputBondAtom1Union

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

Accepts one of the following:

type PredictionStructureAndBindingStartParamsInputBondAtom1LigandAtom 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 PredictionStructureAndBindingStartParamsInputBondAtom1PolymerAtom 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 PredictionStructureAndBindingStartParamsInputBondAtom2Union

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

Accepts one of the following:

type PredictionStructureAndBindingStartParamsInputBondAtom2LigandAtom 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 PredictionStructureAndBindingStartParamsInputBondAtom2PolymerAtom 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 []PredictionStructureAndBindingStartParamsInputConstraintUnionoptional

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

Accepts one of the following:

type PredictionStructureAndBindingStartParamsInputConstraintPocketConstraint 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 PredictionStructureAndBindingStartParamsInputConstraintContactConstraint 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 PredictionStructureAndBindingStartParamsInputConstraintContactConstraintToken1Union

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

Accepts one of the following:

type PredictionStructureAndBindingStartParamsInputConstraintContactConstraintToken1PolymerContactToken struct{…}

ChainID string

Chain ID

ResidueIndex int64

0-based residue index

minimum0

Type PolymerContact

type PredictionStructureAndBindingStartParamsInputConstraintContactConstraintToken1LigandContactToken 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 PredictionStructureAndBindingStartParamsInputConstraintContactConstraintToken2Union

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

Accepts one of the following:

type PredictionStructureAndBindingStartParamsInputConstraintContactConstraintToken2PolymerContactToken struct{…}

ChainID string

Chain ID

ResidueIndex int64

0-based residue index

minimum0

Type PolymerContact

type PredictionStructureAndBindingStartParamsInputConstraintContactConstraintToken2LigandContactToken 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

ModelOptions PredictionStructureAndBindingStartParamsInputModelOptionsoptional

RecyclingSteps int64optional

The number of recycling steps to use for prediction. Default is 3.

minimum1

SamplingSteps int64optional

The number of sampling steps to use for prediction. Default is 200.

minimum1

StepScale float64optional

Diffusion step scale (temperature). Controls sampling diversity — higher values produce more varied structures. Default is 1.638.

minimum1.3

maximum2

NumSamples int64optional

Number of structure samples to generate

minimum1

maximum10

Model param.Field[Boltz2_1]

Model to use for prediction

const Boltz2_1Boltz2_1 Boltz2_1 = "boltz-2.1"

IdempotencyKey param.Field[string]optional

Client-provided key to prevent duplicate submissions on retries

maxLength255

WorkspaceID param.Field[string]optional

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

ReturnsExpand Collapse

type PredictionStructureAndBindingStartResponse struct{…}

ID string

Unique prediction identifier

CompletedAt Time

formatdate-time

CreatedAt Time

formatdate-time

DataDeletedAt Time

When the input/output data was deleted, or null if still available

formatdate-time

Error PredictionStructureAndBindingStartResponseError

Error details when failed

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.

ExpiresAt Time

When this resource and its associated data will be permanently deleted. Null while still in progress.

formatdate-time

Input PredictionStructureAndBindingStartResponseInput

Prediction input (null if data deleted)

Entities []PredictionStructureAndBindingStartResponseInputEntityUnion

Entities (proteins, RNA, DNA, ligands) forming the complex to predict. Order determines chain assignment.

Accepts one of the following:

type PredictionStructureAndBindingStartResponseInputEntityProteinEntityResponse 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 []PredictionStructureAndBindingStartResponseInputEntityProteinEntityResponseModificationUnionoptional

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

Accepts one of the following:

type PredictionStructureAndBindingStartResponseInputEntityProteinEntityResponseModificationCcdModificationResponse 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 PredictionStructureAndBindingStartResponseInputEntityProteinEntityResponseModificationSmilesModificationResponse struct{…}

ResidueIndex int64

0-based index of the residue to modify

minimum0

Type Smiles

Value string

SMILES string for the modification

type PredictionStructureAndBindingStartResponseInputEntityRnaEntityResponse struct{…}

ChainIDs []string

Chain IDs for this entity

Type Rna

Value string

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

Cyclic booloptional

Whether the sequence is cyclic

Modifications []PredictionStructureAndBindingStartResponseInputEntityRnaEntityResponseModificationUnionoptional

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

Accepts one of the following:

type PredictionStructureAndBindingStartResponseInputEntityRnaEntityResponseModificationCcdModificationResponse 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 PredictionStructureAndBindingStartResponseInputEntityRnaEntityResponseModificationSmilesModificationResponse struct{…}

ResidueIndex int64

0-based index of the residue to modify

minimum0

Type Smiles

Value string

SMILES string for the modification

type PredictionStructureAndBindingStartResponseInputEntityDnaEntityResponse struct{…}

ChainIDs []string

Chain IDs for this entity

Type Dna

Value string

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

Cyclic booloptional

Whether the sequence is cyclic

Modifications []PredictionStructureAndBindingStartResponseInputEntityDnaEntityResponseModificationUnionoptional

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

Accepts one of the following:

type PredictionStructureAndBindingStartResponseInputEntityDnaEntityResponseModificationCcdModificationResponse 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 PredictionStructureAndBindingStartResponseInputEntityDnaEntityResponseModificationSmilesModificationResponse struct{…}

ResidueIndex int64

0-based index of the residue to modify

minimum0

Type Smiles

Value string

SMILES string for the modification

type PredictionStructureAndBindingStartResponseInputEntityLigandCcdEntityResponse struct{…}

ChainIDs []string

Chain IDs for this ligand

Type LigandCcd

Value string

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

type PredictionStructureAndBindingStartResponseInputEntityLigandSmilesEntityResponse struct{…}

ChainIDs []string

Chain IDs for this ligand

Type LigandSmiles

Value string

SMILES string representing the ligand

Binding PredictionStructureAndBindingStartResponseInputBindingUnionoptional

Accepts one of the following:

type PredictionStructureAndBindingStartResponseInputBindingLigandProteinBindingResponse struct{…}

BinderChainID string

Chain ID of the ligand binder (must have exactly 1 copy, <50 atoms, and only ligands+proteins in entities)

Type LigandProteinBinding

type PredictionStructureAndBindingStartResponseInputBindingProteinProteinBindingResponse struct{…}

BinderChainIDs []string

Chain IDs of the protein binders

Type ProteinProteinBinding

Bonds []PredictionStructureAndBindingStartResponseInputBondoptional

Bond constraints between atoms. Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported.

Atom1 PredictionStructureAndBindingStartResponseInputBondAtom1Union

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

Accepts one of the following:

type PredictionStructureAndBindingStartResponseInputBondAtom1LigandAtomResponse 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 PredictionStructureAndBindingStartResponseInputBondAtom1PolymerAtomResponse 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 PredictionStructureAndBindingStartResponseInputBondAtom2Union

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

Accepts one of the following:

type PredictionStructureAndBindingStartResponseInputBondAtom2LigandAtomResponse 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 PredictionStructureAndBindingStartResponseInputBondAtom2PolymerAtomResponse 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 []PredictionStructureAndBindingStartResponseInputConstraintUnionoptional

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

Accepts one of the following:

type PredictionStructureAndBindingStartResponseInputConstraintPocketConstraintResponse 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 PredictionStructureAndBindingStartResponseInputConstraintContactConstraintResponse 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 PredictionStructureAndBindingStartResponseInputConstraintContactConstraintResponseToken1Union

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

Accepts one of the following:

type PredictionStructureAndBindingStartResponseInputConstraintContactConstraintResponseToken1PolymerContactTokenResponse struct{…}

ChainID string

Chain ID

ResidueIndex int64

0-based residue index

minimum0

Type PolymerContact

type PredictionStructureAndBindingStartResponseInputConstraintContactConstraintResponseToken1LigandContactTokenResponse 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 PredictionStructureAndBindingStartResponseInputConstraintContactConstraintResponseToken2Union

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

Accepts one of the following:

type PredictionStructureAndBindingStartResponseInputConstraintContactConstraintResponseToken2PolymerContactTokenResponse struct{…}

ChainID string

Chain ID

ResidueIndex int64

0-based residue index

minimum0

Type PolymerContact

type PredictionStructureAndBindingStartResponseInputConstraintContactConstraintResponseToken2LigandContactTokenResponse 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

ModelOptions PredictionStructureAndBindingStartResponseInputModelOptionsoptional

RecyclingSteps int64optional

The number of recycling steps to use for prediction. Default is 3.

minimum1

SamplingSteps int64optional

The number of sampling steps to use for prediction. Default is 200.

minimum1

StepScale float64optional

Diffusion step scale (temperature). Controls sampling diversity — higher values produce more varied structures. Default is 1.638.

minimum1.3

maximum2

NumSamples int64optional

Number of structure samples to generate

minimum1

maximum10

Livemode bool

Whether this resource was created with a live API key.

Model Boltz2_1

Model used for prediction

Output PredictionStructureAndBindingStartResponseOutput

Prediction output when succeeded

AllSampleResults []PredictionStructureAndBindingStartResponseOutputAllSampleResult

Per-sample structure results

Metrics PredictionStructureAndBindingStartResponseOutputAllSampleResultMetrics

ComplexIpde float64

Complex interface predicted distance error. Lower is better.

ComplexIplddt float64

Complex interface pLDDT (0-1 float). Confidence at inter-chain interfaces.

ComplexPde float64

Complex predicted distance error. Lower is better.

ComplexPlddt float64

Complex pLDDT (0-1 float). Per-residue confidence averaged over the complex.

Iptm float64

Interface predicted TM score (0-1). Confidence in domain interfaces.

LigandIptm float64

Ligand interface pTM (0-1). Only present when ligands are included.

ProteinIptm float64

Protein-protein interface pTM (0-1). Only present for multi-protein complexes.

Ptm float64

Predicted TM score (0-1). Global structure quality.

StructureConfidence float64

Overall structure confidence (0-1).

Structure PredictionStructureAndBindingStartResponseOutputAllSampleResultStructure

URL string

URL to download the file

formaturi

URLExpiresAt Time

When the presigned URL expires

formatdate-time

BestSample PredictionStructureAndBindingStartResponseOutputBestSample

Metrics PredictionStructureAndBindingStartResponseOutputBestSampleMetrics

ComplexIpde float64

Complex interface predicted distance error. Lower is better.

ComplexIplddt float64

Complex interface pLDDT (0-1 float). Confidence at inter-chain interfaces.

ComplexPde float64

Complex predicted distance error. Lower is better.

ComplexPlddt float64

Complex pLDDT (0-1 float). Per-residue confidence averaged over the complex.

Iptm float64

Interface predicted TM score (0-1). Confidence in domain interfaces.

LigandIptm float64

Ligand interface pTM (0-1). Only present when ligands are included.

ProteinIptm float64

Protein-protein interface pTM (0-1). Only present for multi-protein complexes.

Ptm float64

Predicted TM score (0-1). Global structure quality.

StructureConfidence float64

Overall structure confidence (0-1).

Structure PredictionStructureAndBindingStartResponseOutputBestSampleStructure

URL string

URL to download the file

formaturi

URLExpiresAt Time

When the presigned URL expires

formatdate-time

Archive PredictionStructureAndBindingStartResponseOutputArchiveoptional

URL string

URL to download the file

formaturi

URLExpiresAt Time

When the presigned URL expires

formatdate-time

BindingMetrics PredictionStructureAndBindingStartResponseOutputBindingMetricsUnionoptional

Accepts one of the following:

type PredictionStructureAndBindingStartResponseOutputBindingMetricsLigandProteinBindingMetrics struct{…}

BindingConfidence float64

Confidence that binding occurs (0-1). Primary metric for hit discovery.

OptimizationScore float64

Binding strength ranking score for lead optimization. Higher values indicate stronger predicted binding.

Type LigandProteinBindingMetrics

type PredictionStructureAndBindingStartResponseOutputBindingMetricsProteinProteinBindingMetrics struct{…}

BindingConfidence float64

Confidence that binding occurs (0-1). Primary metric for hit discovery.

Type ProteinProteinBindingMetrics

StartedAt Time

formatdate-time

Status PredictionStructureAndBindingStartResponseStatus

Accepts one of the following:

const PredictionStructureAndBindingStartResponseStatusPending PredictionStructureAndBindingStartResponseStatus = "pending"

const PredictionStructureAndBindingStartResponseStatusRunning PredictionStructureAndBindingStartResponseStatus = "running"

const PredictionStructureAndBindingStartResponseStatusSucceeded PredictionStructureAndBindingStartResponseStatus = "succeeded"

const PredictionStructureAndBindingStartResponseStatusFailed PredictionStructureAndBindingStartResponseStatus = "failed"

Version string

Model version used for prediction

WorkspaceID string

Workspace ID

IdempotencyKey stringoptional

Client-provided idempotency key

Start a structure and binding prediction

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.Predictions.StructureAndBinding.Start(context.TODO(), boltzapi.PredictionStructureAndBindingStartParams{
    Input: boltzapi.PredictionStructureAndBindingStartParamsInput{
      Entities: []boltzapi.PredictionStructureAndBindingStartParamsInputEntityUnion{boltzapi.PredictionStructureAndBindingStartParamsInputEntityUnion{
        OfPredictionStructureAndBindingStartsInputEntityProteinEntity: &boltzapi.PredictionStructureAndBindingStartParamsInputEntityProteinEntity{
          ChainIDs: []string{"string"},
          Value: "value",
        },
      }},
    },
    Model: "boltz-2.1",
  })
  if err != nil {
    panic(err.Error())
  }
  fmt.Printf("%+v\n", response.ID)
}

200 example

{
  "id": "sab_pred_2X7Ab9Cd3Ef6Gh1JkLmN",
  "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",
  "error": {
    "code": "code",
    "message": "message",
    "details": {}
  },
  "expires_at": "2019-12-27T18:11:19.117Z",
  "input": {
    "entities": [
      {
        "chain_ids": [
          "string"
        ],
        "type": "protein",
        "value": "value",
        "cyclic": true,
        "modifications": [
          {
            "residue_index": 0,
            "type": "ccd",
            "value": "value"
          }
        ]
      }
    ],
    "binding": {
      "binder_chain_id": "binder_chain_id",
      "type": "ligand_protein_binding"
    },
    "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
      }
    ],
    "model_options": {
      "recycling_steps": 1,
      "sampling_steps": 1,
      "step_scale": 1.3
    },
    "num_samples": 1
  },
  "livemode": true,
  "model": "boltz-2.1",
  "output": {
    "all_sample_results": [
      {
        "metrics": {
          "complex_ipde": 0,
          "complex_iplddt": 0,
          "complex_pde": 0,
          "complex_plddt": 0,
          "iptm": 0,
          "ligand_iptm": 0,
          "protein_iptm": 0,
          "ptm": 0,
          "structure_confidence": 0
        },
        "structure": {
          "url": "https://example.com",
          "url_expires_at": "2019-12-27T18:11:19.117Z"
        }
      }
    ],
    "best_sample": {
      "metrics": {
        "complex_ipde": 0,
        "complex_iplddt": 0,
        "complex_pde": 0,
        "complex_plddt": 0,
        "iptm": 0,
        "ligand_iptm": 0,
        "protein_iptm": 0,
        "ptm": 0,
        "structure_confidence": 0
      },
      "structure": {
        "url": "https://example.com",
        "url_expires_at": "2019-12-27T18:11:19.117Z"
      }
    },
    "archive": {
      "url": "https://example.com",
      "url_expires_at": "2019-12-27T18:11:19.117Z"
    },
    "binding_metrics": {
      "binding_confidence": 0,
      "optimization_score": 0,
      "type": "ligand_protein_binding_metrics"
    }
  },
  "started_at": "2019-12-27T18:11:19.117Z",
  "status": "pending",
  "version": "version",
  "workspace_id": "workspace_id",
  "idempotency_key": "idempotency_key"
}

Returns Examples

200 example

{
  "id": "sab_pred_2X7Ab9Cd3Ef6Gh1JkLmN",
  "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",
  "error": {
    "code": "code",
    "message": "message",
    "details": {}
  },
  "expires_at": "2019-12-27T18:11:19.117Z",
  "input": {
    "entities": [
      {
        "chain_ids": [
          "string"
        ],
        "type": "protein",
        "value": "value",
        "cyclic": true,
        "modifications": [
          {
            "residue_index": 0,
            "type": "ccd",
            "value": "value"
          }
        ]
      }
    ],
    "binding": {
      "binder_chain_id": "binder_chain_id",
      "type": "ligand_protein_binding"
    },
    "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
      }
    ],
    "model_options": {
      "recycling_steps": 1,
      "sampling_steps": 1,
      "step_scale": 1.3
    },
    "num_samples": 1
  },
  "livemode": true,
  "model": "boltz-2.1",
  "output": {
    "all_sample_results": [
      {
        "metrics": {
          "complex_ipde": 0,
          "complex_iplddt": 0,
          "complex_pde": 0,
          "complex_plddt": 0,
          "iptm": 0,
          "ligand_iptm": 0,
          "protein_iptm": 0,
          "ptm": 0,
          "structure_confidence": 0
        },
        "structure": {
          "url": "https://example.com",
          "url_expires_at": "2019-12-27T18:11:19.117Z"
        }
      }
    ],
    "best_sample": {
      "metrics": {
        "complex_ipde": 0,
        "complex_iplddt": 0,
        "complex_pde": 0,
        "complex_plddt": 0,
        "iptm": 0,
        "ligand_iptm": 0,
        "protein_iptm": 0,
        "ptm": 0,
        "structure_confidence": 0
      },
      "structure": {
        "url": "https://example.com",
        "url_expires_at": "2019-12-27T18:11:19.117Z"
      }
    },
    "archive": {
      "url": "https://example.com",
      "url_expires_at": "2019-12-27T18:11:19.117Z"
    },
    "binding_metrics": {
      "binding_confidence": 0,
      "optimization_score": 0,
      "type": "ligand_protein_binding_metrics"
    }
  },
  "started_at": "2019-12-27T18:11:19.117Z",
  "status": "pending",
  "version": "version",
  "workspace_id": "workspace_id",
  "idempotency_key": "idempotency_key"
}