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Predictions
Structure And Binding

Estimate cost for a structure and binding prediction

predictions.structure_and_binding.estimate_cost(StructureAndBindingEstimateCostParams**kwargs) -> StructureAndBindingEstimateCostResponse
POST/compute/v1/predictions/structure-and-binding/estimate-cost

Estimate the cost of a prediction without creating any resource or consuming GPU.

ParametersExpand Collapse
input: Input
entities: Iterable[InputEntity]

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

Accepts one of the following:
class InputEntityProteinEntity: …
chain_ids: SequenceNotStr[str]

Chain IDs for this entity

type: Literal["protein"]
value: str

Amino acid sequence (one-letter codes)

cyclic: Optional[bool]

Whether the sequence is cyclic

modifications: Optional[Iterable[InputEntityProteinEntityModification]]

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

Accepts one of the following:
class InputEntityProteinEntityModificationCcdModification: …
residue_index: int

0-based index of the residue to modify

minimum0
type: Literal["ccd"]
value: str

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

class InputEntityProteinEntityModificationSmilesModification: …
residue_index: int

0-based index of the residue to modify

minimum0
type: Literal["smiles"]
value: str

SMILES string for the modification

class InputEntityRnaEntity: …
chain_ids: SequenceNotStr[str]

Chain IDs for this entity

type: Literal["rna"]
value: str

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

cyclic: Optional[bool]

Whether the sequence is cyclic

modifications: Optional[Iterable[InputEntityRnaEntityModification]]

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

Accepts one of the following:
class InputEntityRnaEntityModificationCcdModification: …
residue_index: int

0-based index of the residue to modify

minimum0
type: Literal["ccd"]
value: str

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

class InputEntityRnaEntityModificationSmilesModification: …
residue_index: int

0-based index of the residue to modify

minimum0
type: Literal["smiles"]
value: str

SMILES string for the modification

class InputEntityDnaEntity: …
chain_ids: SequenceNotStr[str]

Chain IDs for this entity

type: Literal["dna"]
value: str

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

cyclic: Optional[bool]

Whether the sequence is cyclic

modifications: Optional[Iterable[InputEntityDnaEntityModification]]

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

Accepts one of the following:
class InputEntityDnaEntityModificationCcdModification: …
residue_index: int

0-based index of the residue to modify

minimum0
type: Literal["ccd"]
value: str

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

class InputEntityDnaEntityModificationSmilesModification: …
residue_index: int

0-based index of the residue to modify

minimum0
type: Literal["smiles"]
value: str

SMILES string for the modification

class InputEntityLigandCcdEntity: …
chain_ids: SequenceNotStr[str]

Chain IDs for this ligand

type: Literal["ligand_ccd"]
value: str

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

class InputEntityLigandSmilesEntity: …
chain_ids: SequenceNotStr[str]

Chain IDs for this ligand

type: Literal["ligand_smiles"]
value: str

SMILES string representing the ligand

binding: Optional[InputBinding]
Accepts one of the following:
class InputBindingLigandProteinBinding: …
binder_chain_id: str

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

type: Literal["ligand_protein_binding"]
class InputBindingProteinProteinBinding: …
binder_chain_ids: SequenceNotStr[str]

Chain IDs of the protein binders

type: Literal["protein_protein_binding"]
bonds: Optional[Iterable[InputBond]]

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

atom1: InputBondAtom1

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

Accepts one of the following:
class InputBondAtom1LigandAtom: …

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

atom_name: str

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: str

Chain ID containing the atom

type: Literal["ligand_atom"]
class InputBondAtom1PolymerAtom: …
atom_name: str

Standardized atom name (verifiable in CIF file on RCSB)

chain_id: str

Chain ID containing the atom

residue_index: int

0-based residue index

minimum0
type: Literal["polymer_atom"]
atom2: InputBondAtom2

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

Accepts one of the following:
class InputBondAtom2LigandAtom: …

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

atom_name: str

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: str

Chain ID containing the atom

type: Literal["ligand_atom"]
class InputBondAtom2PolymerAtom: …
atom_name: str

Standardized atom name (verifiable in CIF file on RCSB)

chain_id: str

Chain ID containing the atom

residue_index: int

0-based residue index

minimum0
type: Literal["polymer_atom"]
constraints: Optional[Iterable[InputConstraint]]

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

Accepts one of the following:
class InputConstraintPocketConstraint: …

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

binder_chain_id: str

Chain ID of the binder molecule

contact_residues: Dict[str, Iterable[int]]

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: float

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

type: Literal["pocket"]
force: Optional[bool]

Whether to force the constraint

class InputConstraintContactConstraint: …

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

max_distance_angstrom: float

Maximum distance in Angstroms

token1: InputConstraintContactConstraintToken1

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

Accepts one of the following:
class InputConstraintContactConstraintToken1PolymerContactToken: …
chain_id: str

Chain ID

residue_index: int

0-based residue index

minimum0
type: Literal["polymer_contact"]
class InputConstraintContactConstraintToken1LigandContactToken: …

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

atom_name: str

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

chain_id: str

Chain ID

type: Literal["ligand_contact"]
token2: InputConstraintContactConstraintToken2

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

Accepts one of the following:
class InputConstraintContactConstraintToken2PolymerContactToken: …
chain_id: str

Chain ID

residue_index: int

0-based residue index

minimum0
type: Literal["polymer_contact"]
class InputConstraintContactConstraintToken2LigandContactToken: …

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

atom_name: str

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

chain_id: str

Chain ID

type: Literal["ligand_contact"]
type: Literal["contact"]
force: Optional[bool]

Whether to force the constraint

model_options: Optional[InputModelOptions]
recycling_steps: Optional[int]

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

minimum1
sampling_steps: Optional[int]

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

minimum1
step_scale: Optional[float]

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

minimum1.3
maximum2
num_samples: Optional[int]

Number of structure samples to generate

minimum1
maximum10
model: Literal["boltz-2.1"]

Model to use for prediction

idempotency_key: Optional[str]

Client-provided key to prevent duplicate submissions on retries

maxLength255
workspace_id: Optional[str]

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

ReturnsExpand Collapse
class StructureAndBindingEstimateCostResponse: …

Estimate response with monetary values encoded as decimal strings to preserve precision.

breakdown: Breakdown

Cost breakdown for the billed application.

application: Literal["structure_and_binding", "small_molecule_design", "small_molecule_library_screen", 3 more]
Accepts one of the following:
"structure_and_binding"
"small_molecule_design"
"small_molecule_library_screen"
"protein_design"
"protein_library_screen"
"adme"
cost_per_unit_usd: str

Estimated cost per displayed unit as a decimal string, rounded up to 4 decimal places. This may include token-size multipliers or generation overhead; estimated_cost_usd is the authoritative total.

num_units: int

Number of units shown for the estimate. For structure-and-binding, this is the requested number of samples. For protein and small-molecule design/screen endpoints, this is the requested number of proteins or molecules.

disclaimer: str
estimated_cost_usd: str

Estimated total cost as a decimal string

Estimate cost for a structure and binding prediction

import os
from boltz_api import Boltz

client = Boltz(
    api_key=os.environ.get("BOLTZ_API_KEY"),  # This is the default and can be omitted
)
response = client.predictions.structure_and_binding.estimate_cost(
    input={
        "entities": [{
            "chain_ids": ["string"],
            "type": "protein",
            "value": "value",
        }]
    },
    model="boltz-2.1",
)
print(response.breakdown)
{
  "breakdown": {
    "application": "structure_and_binding",
    "cost_per_unit_usd": "0.0500",
    "num_units": 1
  },
  "disclaimer": "This is an estimate only and may differ from your actual charges. Final billing is based on exact token counts computed at run time. For large library screens, the estimate is extrapolated from a sample and may be less accurate for highly variable inputs.",
  "estimated_cost_usd": "0.0500"
}
Returns Examples
{
  "breakdown": {
    "application": "structure_and_binding",
    "cost_per_unit_usd": "0.0500",
    "num_units": 1
  },
  "disclaimer": "This is an estimate only and may differ from your actual charges. Final billing is based on exact token counts computed at run time. For large library screens, the estimate is extrapolated from a sample and may be less accurate for highly variable inputs.",
  "estimated_cost_usd": "0.0500"
}