Start a structure and binding prediction

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. Protein entities can use automatic MSA generation, custom A3M/CSV MSAs, or empty MSA mode. Boltz-2.1 predictions can also include up to 4 CIF or PDB templates to guide protein-chain geometry.

Body ParametersJSONExpand Collapse

input: object { entities, binding, bonds, 4 more }

entities: array of object { chain_ids, type, value, 3 more } or object { chain_ids, type, value, 2 more } or object { chain_ids, type, value, 2 more } or 2 more

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

One of the following:

Boltz2ProteinEntity object { chain_ids, type, value, 3 more }

chain_ids: array of string

Chain IDs for this entity

type: "protein"

value: string

Amino acid sequence (one-letter codes)

cyclic: optional boolean

Whether the sequence is cyclic

modifications: optional array of object { residue_index, type, value }

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

residue_index: number

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)

msa: optional object { format, source, type } or object { type }

Optional protein MSA control. Omit msa on all protein entities to use automatic MSA generation. Use custom for user-provided A3M/CSV files, or empty for single-sequence mode. Custom MSA and automatic MSA cannot be mixed in one request.

One of the following:

Boltz2CustomMsa object { format, source, type }

Use a user-provided MSA for this protein entity. If any protein entity uses a custom MSA, every other protein entity must use either custom or empty MSA; automatic MSA generation cannot be mixed with custom MSAs in the same request.

format: "a3m" or "csv"

Custom MSA file format. Base64 uploads must use media_type text/x-a3m for A3M or text/csv for CSV.

One of the following:

"a3m"

"csv"

source: object { type, url } or object { data, media_type, type }

How to provide a file to the API

One of the following:

URLSource object { type, url }

type: "url"

url: string

formaturi

Base64Source object { data, media_type, type }

data: string

Base64-encoded file contents

media_type: string

MIME type (e.g., text/csv)

type: "base64"

type: "custom"

Boltz2EmptyMsa object { type }

Run this protein entity in single-sequence mode without an MSA. Use this for chains that should not use automatic MSA generation, including non-homologous chains in a request that also includes custom MSAs.

type: "empty"

RnaEntity object { chain_ids, type, value, 2 more }

chain_ids: array of string

Chain IDs for this entity

type: "rna"

value: string

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

cyclic: optional boolean

Whether the sequence is cyclic

modifications: optional array of object { residue_index, type, value }

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

residue_index: number

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)

DnaEntity object { chain_ids, type, value, 2 more }

chain_ids: array of string

Chain IDs for this entity

type: "dna"

value: string

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

cyclic: optional boolean

Whether the sequence is cyclic

modifications: optional array of object { residue_index, type, value }

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

residue_index: number

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)

LigandCcdEntity object { chain_ids, type, value }

chain_ids: array of string

Chain IDs for this ligand

type: "ligand_ccd"

value: string

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

LigandSmilesEntity object { chain_ids, type, value }

chain_ids: array of string

Chain IDs for this ligand

type: "ligand_smiles"

value: string

SMILES string representing the ligand

binding: optional object { binder_chain_id, type } or object { binder_chain_ids, type }

One of the following:

LigandProteinBinding object { binder_chain_id, type }

binder_chain_id: string

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

type: "ligand_protein_binding"

ProteinProteinBinding object { binder_chain_ids, type }

binder_chain_ids: array of string

Chain IDs of the protein binders

type: "protein_protein_binding"

bonds: optional array of object { atom1, atom2 }

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

atom1: object { atom_name, chain_id, type } or object { atom_name, chain_id, residue_index, type }

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

One of the following:

LigandAtom object { atom_name, chain_id, type }

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

atom_name: string

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

chain_id: string

Chain ID containing the atom

type: "ligand_atom"

PolymerAtom object { atom_name, chain_id, residue_index, type }

atom_name: string

Standardized atom name (verifiable in CIF file on RCSB)

chain_id: string

Chain ID containing the atom

residue_index: number

0-based residue index

minimum0

type: "polymer_atom"

atom2: object { atom_name, chain_id, type } or object { atom_name, chain_id, residue_index, type }

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

One of the following:

LigandAtom object { atom_name, chain_id, type }

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

atom_name: string

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

chain_id: string

Chain ID containing the atom

type: "ligand_atom"

PolymerAtom object { atom_name, chain_id, residue_index, type }

atom_name: string

Standardized atom name (verifiable in CIF file on RCSB)

chain_id: string

Chain ID containing the atom

residue_index: number

0-based residue index

minimum0

type: "polymer_atom"

constraints: optional array of object { binder_chain_id, contact_residues, max_distance_angstrom, 2 more } or object { max_distance_angstrom, token1, token2, 2 more }

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

One of the following:

PocketConstraint object { binder_chain_id, contact_residues, max_distance_angstrom, 2 more }

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

binder_chain_id: string

Chain ID of the binder molecule

contact_residues: map[array of number]

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.

max_distance_angstrom: number

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

type: "pocket"

force: optional boolean

Whether to force the constraint

ContactConstraint object { max_distance_angstrom, token1, token2, 2 more }

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

max_distance_angstrom: number

Maximum distance in Angstroms

token1: object { chain_id, residue_index, type } or object { atom_name, chain_id, type }

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

One of the following:

PolymerContactToken object { chain_id, residue_index, type }

chain_id: string

Chain ID

residue_index: number

0-based residue index

minimum0

type: "polymer_contact"

LigandContactToken object { atom_name, chain_id, type }

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

atom_name: string

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

chain_id: string

Chain ID

type: "ligand_contact"

token2: object { chain_id, residue_index, type } or object { atom_name, chain_id, type }

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

One of the following:

PolymerContactToken object { chain_id, residue_index, type }

chain_id: string

Chain ID

residue_index: number

0-based residue index

minimum0

type: "polymer_contact"

LigandContactToken object { atom_name, chain_id, type }

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

atom_name: string

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

chain_id: string

Chain ID

type: "ligand_contact"

type: "contact"

force: optional boolean

Whether to force the constraint

model_options: optional object { recycling_steps, sampling_steps, step_scale }

recycling_steps: optional number

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

minimum1

sampling_steps: optional number

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

minimum50

step_scale: optional number

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

minimum1.3

maximum2

num_samples: optional number

Number of structure samples to generate (1-10)

minimum1

maximum10

templates: optional array of object { template_chains, template_structure, force_threshold_angstroms }

Template structure files to guide protein-chain prediction. Supports up to 4 CIF or PDB templates from HTTPS URLs or base64 uploads. Use template_chains to map request chains to template-file chains.

template_chains: array of object { input_chain_id, template_chain_id }

Request-to-template chain mappings. Each input_chain_id and template_chain_id must be unique within this template.

input_chain_id: string

Chain ID in this prediction request

template_chain_id: string

Corresponding chain ID in the template structure file

template_structure: object { type, url } or object { data, media_type, type }

How to provide a template structure file. URLs must point to a CIF or PDB file; base64 uploads must use chemical/x-cif or chemical/x-pdb.

One of the following:

URLSource object { type, url }

type: "url"

url: string

formaturi

TemplateStructureBase64Source object { data, media_type, type }

data: string

Base64-encoded template structure file contents

media_type: "chemical/x-cif" or "chemical/x-pdb"

Template structure MIME type

One of the following:

"chemical/x-cif"

CIF template structure

"chemical/x-pdb"

PDB template structure

type: "base64"

force_threshold_angstroms: optional number

Force the template reference potential with this distance threshold in angstroms. Omit to use the template without force.

minimum0

model: "boltz-2.1"

Model to use for prediction

idempotency_key: optional string

Client-provided key to prevent duplicate submissions on retries

maxLength255

workspace_id: optional string

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

ReturnsExpand Collapse

id: string

Unique prediction identifier

completed_at: string

formatdate-time

created_at: string

formatdate-time

data_deleted_at: string

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

formatdate-time

error: object { code, message, details }

Error details when failed

code: string

Machine-readable error code

message: string

Human-readable error message

details: optional unknown

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

expires_at: string

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

formatdate-time

input: object { entities, binding, bonds, 4 more }

Prediction input (null if data deleted)

entities: array of object { chain_ids, type, value, 3 more } or object { chain_ids, type, value, 2 more } or object { chain_ids, type, value, 2 more } or 2 more

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

One of the following:

Boltz2ProteinEntityResponse object { chain_ids, type, value, 3 more }

chain_ids: array of string

Chain IDs for this entity

type: "protein"

value: string

Amino acid sequence (one-letter codes)

cyclic: optional boolean

Whether the sequence is cyclic

modifications: optional array of object { residue_index, type, value }

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

residue_index: number

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)

msa: optional object { format, source, type } or object { type }

One of the following:

Boltz2CustomMsaResponse object { format, source, type }

format: "a3m" or "csv"

Custom MSA file format. Base64 uploads must use media_type text/x-a3m for A3M or text/csv for CSV.

One of the following:

"a3m"

"csv"

source: object { url, url_expires_at }

url: string

URL to download the file

formaturi

url_expires_at: string

When the presigned URL expires

formatdate-time

type: "custom"

Boltz2EmptyMsaResponse object { type }

type: "empty"

RnaEntityResponse object { chain_ids, type, value, 2 more }

chain_ids: array of string

Chain IDs for this entity

type: "rna"

value: string

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

cyclic: optional boolean

Whether the sequence is cyclic

modifications: optional array of object { residue_index, type, value }

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

residue_index: number

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)

DnaEntityResponse object { chain_ids, type, value, 2 more }

chain_ids: array of string

Chain IDs for this entity

type: "dna"

value: string

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

cyclic: optional boolean

Whether the sequence is cyclic

modifications: optional array of object { residue_index, type, value }

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

residue_index: number

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)

LigandCcdEntityResponse object { chain_ids, type, value }

chain_ids: array of string

Chain IDs for this ligand

type: "ligand_ccd"

value: string

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

LigandSmilesEntityResponse object { chain_ids, type, value }

chain_ids: array of string

Chain IDs for this ligand

type: "ligand_smiles"

value: string

SMILES string representing the ligand

binding: optional object { binder_chain_id, type } or object { binder_chain_ids, type }

One of the following:

LigandProteinBindingResponse object { binder_chain_id, type }

binder_chain_id: string

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

type: "ligand_protein_binding"

ProteinProteinBindingResponse object { binder_chain_ids, type }

binder_chain_ids: array of string

Chain IDs of the protein binders

type: "protein_protein_binding"

bonds: optional array of object { atom1, atom2 }

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

atom1: object { atom_name, chain_id, type } or object { atom_name, chain_id, residue_index, type }

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

One of the following:

LigandAtomResponse object { atom_name, chain_id, type }

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

atom_name: string

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

chain_id: string

Chain ID containing the atom

type: "ligand_atom"

PolymerAtomResponse object { atom_name, chain_id, residue_index, type }

atom_name: string

Standardized atom name (verifiable in CIF file on RCSB)

chain_id: string

Chain ID containing the atom

residue_index: number

0-based residue index

minimum0

type: "polymer_atom"

atom2: object { atom_name, chain_id, type } or object { atom_name, chain_id, residue_index, type }

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

One of the following:

LigandAtomResponse object { atom_name, chain_id, type }

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

atom_name: string

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

chain_id: string

Chain ID containing the atom

type: "ligand_atom"

PolymerAtomResponse object { atom_name, chain_id, residue_index, type }

atom_name: string

Standardized atom name (verifiable in CIF file on RCSB)

chain_id: string

Chain ID containing the atom

residue_index: number

0-based residue index

minimum0

type: "polymer_atom"

constraints: optional array of object { binder_chain_id, contact_residues, max_distance_angstrom, 2 more } or object { max_distance_angstrom, token1, token2, 2 more }

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

One of the following:

PocketConstraintResponse object { binder_chain_id, contact_residues, max_distance_angstrom, 2 more }

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

binder_chain_id: string

Chain ID of the binder molecule

contact_residues: map[array of number]

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.

max_distance_angstrom: number

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

type: "pocket"

force: optional boolean

Whether to force the constraint

ContactConstraintResponse object { max_distance_angstrom, token1, token2, 2 more }

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

max_distance_angstrom: number

Maximum distance in Angstroms

token1: object { chain_id, residue_index, type } or object { atom_name, chain_id, type }

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

One of the following:

PolymerContactTokenResponse object { chain_id, residue_index, type }

chain_id: string

Chain ID

residue_index: number

0-based residue index

minimum0

type: "polymer_contact"

LigandContactTokenResponse object { atom_name, chain_id, type }

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

atom_name: string

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

chain_id: string

Chain ID

type: "ligand_contact"

token2: object { chain_id, residue_index, type } or object { atom_name, chain_id, type }

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

One of the following:

PolymerContactTokenResponse object { chain_id, residue_index, type }

chain_id: string

Chain ID

residue_index: number

0-based residue index

minimum0

type: "polymer_contact"

LigandContactTokenResponse object { atom_name, chain_id, type }

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

atom_name: string

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

chain_id: string

Chain ID

type: "ligand_contact"

type: "contact"

force: optional boolean

Whether to force the constraint

model_options: optional object { recycling_steps, sampling_steps, step_scale }

recycling_steps: optional number

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

minimum1

sampling_steps: optional number

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

minimum50

step_scale: optional number

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

minimum1.3

maximum2

num_samples: optional number

Number of structure samples to generate (1-10)

minimum1

maximum10

templates: optional array of object { template_chains, template_structure, force_threshold_angstroms }

Template structure files to guide protein-chain prediction. Supports up to 4 CIF or PDB templates from HTTPS URLs or base64 uploads. Use template_chains to map request chains to template-file chains.

template_chains: array of object { input_chain_id, template_chain_id }

Request-to-template chain mappings. Each input_chain_id and template_chain_id must be unique within this template.

input_chain_id: string

Chain ID in this prediction request

template_chain_id: string

Corresponding chain ID in the template structure file

template_structure: object { url, url_expires_at }

url: string

URL to download the file

formaturi

url_expires_at: string

When the presigned URL expires

formatdate-time

force_threshold_angstroms: optional number

Force the template reference potential with this distance threshold in angstroms. Omit to use the template without force.

minimum0

livemode: boolean

Whether this resource was created with a live API key.

model: "boltz-2.1"

Model used for prediction

output: object { all_sample_results, best_sample, archive, binding_metrics }

Prediction output when succeeded

all_sample_results: array of object { metrics, structure, ligand_structure }

Per-sample structure results

metrics: object { complex_ipde, complex_iplddt, complex_pde, 6 more }

complex_ipde: number

Complex interface predicted distance error. Lower is better.

complex_iplddt: number

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

complex_pde: number

Complex predicted distance error. Lower is better.

complex_plddt: number

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

iptm: number

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

ligand_iptm: number

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

protein_iptm: number

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

ptm: number

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

structure_confidence: number

Overall structure confidence (0-1).

structure: object { url, url_expires_at }

url: string

URL to download the file

formaturi

url_expires_at: string

When the presigned URL expires

formatdate-time

ligand_structure: optional object { url, url_expires_at }

url: string

URL to download the file

formaturi

url_expires_at: string

When the presigned URL expires

formatdate-time

best_sample: object { metrics, structure, ligand_structure }

metrics: object { complex_ipde, complex_iplddt, complex_pde, 6 more }

complex_ipde: number

Complex interface predicted distance error. Lower is better.

complex_iplddt: number

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

complex_pde: number

Complex predicted distance error. Lower is better.

complex_plddt: number

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

iptm: number

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

ligand_iptm: number

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

protein_iptm: number

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

ptm: number

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

structure_confidence: number

Overall structure confidence (0-1).

structure: object { url, url_expires_at }

url: string

URL to download the file

formaturi

url_expires_at: string

When the presigned URL expires

formatdate-time

ligand_structure: optional object { url, url_expires_at }

url: string

URL to download the file

formaturi

url_expires_at: string

When the presigned URL expires

formatdate-time

archive: optional object { url, url_expires_at }

url: string

URL to download the file

formaturi

url_expires_at: string

When the presigned URL expires

formatdate-time

binding_metrics: optional object { binding_confidence, optimization_score, type } or object { binding_confidence, type }

One of the following:

LigandProteinBindingMetrics object { binding_confidence, optimization_score, type }

binding_confidence: number

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

optimization_score: number

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

type: "ligand_protein_binding_metrics"

ProteinProteinBindingMetrics object { binding_confidence, type }

binding_confidence: number

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

type: "protein_protein_binding_metrics"

started_at: string

formatdate-time

status: "pending" or "running" or "succeeded" or "failed"

One of the following:

"pending"

"running"

"succeeded"

"failed"

version: string

Model version used for prediction

workspace_id: string

Workspace ID

idempotency_key: optional string

Client-provided idempotency key

Start a structure and binding prediction

curl https://api.boltz.bio/compute/v1/predictions/structure-and-binding \
    -H 'Content-Type: application/json' \
    -H "x-api-key: $BOLTZ_API_KEY" \
    -d '{
          "input": {
            "entities": [
              {
                "chain_ids": [
                  "string"
                ],
                "type": "protein",
                "value": "value"
              }
            ]
          },
          "model": "boltz-2.1"
        }'

{
  "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"
          }
        ],
        "msa": {
          "format": "a3m",
          "source": {
            "url": "https://example.com",
            "url_expires_at": "2019-12-27T18:11:19.117Z"
          },
          "type": "custom"
        }
      }
    ],
    "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": 50,
      "step_scale": 1.3
    },
    "num_samples": 1,
    "templates": [
      {
        "template_chains": [
          {
            "input_chain_id": "input_chain_id",
            "template_chain_id": "template_chain_id"
          }
        ],
        "template_structure": {
          "url": "https://example.com",
          "url_expires_at": "2019-12-27T18:11:19.117Z"
        },
        "force_threshold_angstroms": 0
      }
    ]
  },
  "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"
        },
        "ligand_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"
      },
      "ligand_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

{
  "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"
          }
        ],
        "msa": {
          "format": "a3m",
          "source": {
            "url": "https://example.com",
            "url_expires_at": "2019-12-27T18:11:19.117Z"
          },
          "type": "custom"
        }
      }
    ],
    "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": 50,
      "step_scale": 1.3
    },
    "num_samples": 1,
    "templates": [
      {
        "template_chains": [
          {
            "input_chain_id": "input_chain_id",
            "template_chain_id": "template_chain_id"
          }
        ],
        "template_structure": {
          "url": "https://example.com",
          "url_expires_at": "2019-12-27T18:11:19.117Z"
        },
        "force_threshold_angstroms": 0
      }
    ]
  },
  "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"
        },
        "ligand_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"
      },
      "ligand_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"
}