Estimate cost for a small molecule library screen

$ boltz-api small-molecule:library-screen estimate-cost

POST/compute/v1/small-molecule/library-screen/estimate-cost

Estimate the cost of a small molecule library screen without creating any resource or consuming GPU.

ParametersExpand Collapse

--molecule: array of object { smiles, id }

List of small molecules to screen.

--target: object { entities, bonds, constraints, 2 more }

Target protein with binding pocket for small molecule design or screening

--idempotency-key: optional string

Client-provided key to prevent duplicate submissions on retries

maxLength255

--molecule-filters: optional object { boltz_smarts_catalog_filter_level, custom_filters }

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

--workspace-id: optional string

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

ReturnsExpand Collapse

SmallMoleculeLibraryScreenEstimateCostResponse: object { breakdown, disclaimer, estimated_cost_usd }

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

breakdown: object { application, cost_per_unit_usd, num_units }

Cost breakdown for the billed application.

application: "structure_and_binding" or "small_molecule_design" or "small_molecule_library_screen" or 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: string

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: number

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: string

estimated_cost_usd: string

Estimated total cost as a decimal string

Estimate cost for a small molecule library screen

boltz-api small-molecule:library-screen estimate-cost \
  --molecule '{smiles: smiles, id: id}' \
  --target '{entities: [{chain_ids: [string], type: protein, value: value, cyclic: true, modifications: [{residue_index: 0, type: ccd, value: value}]}], bonds: [{atom1: {atom_name: atom_name, chain_id: chain_id, 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}], pocket_residues: {A: [42, 43, 44, 67, 68, 69]}, reference_ligands: [string]}'

{
  "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"
}