## Estimate Cost

`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.

### Parameters

- `input: Input`

  - `entities: Iterable[InputEntity]`

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

    - `class InputEntityProteinEntity: …`

      - `chain_ids: SequenceNotStr[str]`

        Chain IDs for this entity

      - `type: Literal["protein"]`

        - `"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.

        - `class InputEntityProteinEntityModificationCcdModification: …`

          - `residue_index: int`

            0-based index of the residue to modify

          - `type: Literal["ccd"]`

            - `"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

          - `type: Literal["smiles"]`

            - `"smiles"`

          - `value: str`

            SMILES string for the modification

    - `class InputEntityRnaEntity: …`

      - `chain_ids: SequenceNotStr[str]`

        Chain IDs for this entity

      - `type: Literal["rna"]`

        - `"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.

        - `class InputEntityRnaEntityModificationCcdModification: …`

          - `residue_index: int`

            0-based index of the residue to modify

          - `type: Literal["ccd"]`

            - `"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

          - `type: Literal["smiles"]`

            - `"smiles"`

          - `value: str`

            SMILES string for the modification

    - `class InputEntityDnaEntity: …`

      - `chain_ids: SequenceNotStr[str]`

        Chain IDs for this entity

      - `type: Literal["dna"]`

        - `"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.

        - `class InputEntityDnaEntityModificationCcdModification: …`

          - `residue_index: int`

            0-based index of the residue to modify

          - `type: Literal["ccd"]`

            - `"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

          - `type: Literal["smiles"]`

            - `"smiles"`

          - `value: str`

            SMILES string for the modification

    - `class InputEntityLigandCcdEntity: …`

      - `chain_ids: SequenceNotStr[str]`

        Chain IDs for this ligand

      - `type: Literal["ligand_ccd"]`

        - `"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"]`

        - `"ligand_smiles"`

      - `value: str`

        SMILES string representing the ligand

  - `binding: Optional[InputBinding]`

    - `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"]`

        - `"ligand_protein_binding"`

    - `class InputBindingProteinProteinBinding: …`

      - `binder_chain_ids: SequenceNotStr[str]`

        Chain IDs of the protein binders

      - `type: Literal["protein_protein_binding"]`

        - `"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.

      - `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"]`

          - `"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

        - `type: Literal["polymer_atom"]`

          - `"polymer_atom"`

    - `atom2: InputBondAtom2`

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

      - `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"]`

          - `"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

        - `type: Literal["polymer_atom"]`

          - `"polymer_atom"`

  - `constraints: Optional[Iterable[InputConstraint]]`

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

    - `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"]`

        - `"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.

        - `class InputConstraintContactConstraintToken1PolymerContactToken: …`

          - `chain_id: str`

            Chain ID

          - `residue_index: int`

            0-based residue index

          - `type: Literal["polymer_contact"]`

            - `"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"]`

            - `"ligand_contact"`

      - `token2: InputConstraintContactConstraintToken2`

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

        - `class InputConstraintContactConstraintToken2PolymerContactToken: …`

          - `chain_id: str`

            Chain ID

          - `residue_index: int`

            0-based residue index

          - `type: Literal["polymer_contact"]`

            - `"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"]`

            - `"ligand_contact"`

      - `type: Literal["contact"]`

        - `"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.

    - `sampling_steps: Optional[int]`

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

    - `step_scale: Optional[float]`

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

  - `num_samples: Optional[int]`

    Number of structure samples to generate

- `model: Literal["boltz-2.1"]`

  Model to use for prediction

  - `"boltz-2.1"`

- `idempotency_key: Optional[str]`

  Client-provided key to prevent duplicate submissions on retries

- `workspace_id: Optional[str]`

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

### Returns

- `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]`

      - `"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

### Example

```python
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)
```