## Estimate Cost **post** `/compute/v1/protein/library-screen/estimate-cost` Estimate the cost of a protein library screen without creating any resource or consuming GPU. ### Body Parameters - `proteins: array of object { entities, id }` List of protein entries to screen. - `entities: array of object { chain_ids, type, value, 2 more } or object { chain_ids, type, value, 2 more } or object { chain_ids, type, value, 2 more } or 2 more` Entities that make up this protein complex - `ProteinEntity = object { chain_ids, type, value, 2 more }` - `chain_ids: array of string` Chain IDs for this entity - `type: "protein"` - `"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 } or object { residue_index, type, value }` Post-translational modifications. Optional; defaults to an empty list when omitted. - `CcdModification = object { residue_index, type, value }` - `residue_index: number` 0-based index of the residue to modify - `type: "ccd"` - `"ccd"` - `value: string` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `SmilesModification = object { residue_index, type, value }` - `residue_index: number` 0-based index of the residue to modify - `type: "smiles"` - `"smiles"` - `value: string` SMILES string for the modification - `RnaEntity = object { chain_ids, type, value, 2 more }` - `chain_ids: array of string` Chain IDs for this entity - `type: "rna"` - `"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 } or object { residue_index, type, value }` Chemical modifications. Optional; defaults to an empty list when omitted. - `CcdModification = object { residue_index, type, value }` - `residue_index: number` 0-based index of the residue to modify - `type: "ccd"` - `"ccd"` - `value: string` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `SmilesModification = object { residue_index, type, value }` - `residue_index: number` 0-based index of the residue to modify - `type: "smiles"` - `"smiles"` - `value: string` SMILES string for the modification - `DnaEntity = object { chain_ids, type, value, 2 more }` - `chain_ids: array of string` Chain IDs for this entity - `type: "dna"` - `"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 } or object { residue_index, type, value }` Chemical modifications. Optional; defaults to an empty list when omitted. - `CcdModification = object { residue_index, type, value }` - `residue_index: number` 0-based index of the residue to modify - `type: "ccd"` - `"ccd"` - `value: string` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `SmilesModification = object { residue_index, type, value }` - `residue_index: number` 0-based index of the residue to modify - `type: "smiles"` - `"smiles"` - `value: string` SMILES string for the modification - `LigandCcdEntity = object { chain_ids, type, value }` - `chain_ids: array of string` Chain IDs for this ligand - `type: "ligand_ccd"` - `"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"` - `"ligand_smiles"` - `value: string` SMILES string representing the ligand - `id: optional string` Optional client-provided identifier for this entry - `target: object { chain_selection, structure, type } or object { entities, type, bonds, 3 more }` Target specification (structure template or template-free) - `StructureTemplateTarget = object { chain_selection, structure, type }` Target defined by an uploaded 3D structure (CIF or PDB file). Only chains included in chain_selection are used. - `chain_selection: map[object { chain_type, crop_residues, epitope_residues, flexible_residues } or object { chain_type } ]` Chains selected from the uploaded structure, keyed by chain ID. Only chains listed here are included in the engine run — any chains omitted from this mapping are ignored. Each value defines which residues to keep, which are epitope residues, and which are flexible. - `StructureTemplateTargetPolymerChainSpec = object { chain_type, crop_residues, epitope_residues, flexible_residues }` Per-chain specification for a polymer (protein/RNA/DNA) chain in a structure template target. - `chain_type: "polymer"` - `"polymer"` - `crop_residues: array of number or "all"` 0-indexed residue indices to retain from this chain, or 'all' to keep all residues. Residues not listed are excluded from the engine run. - `UnionMember0 = array of number` 0-indexed residue indices to keep - `UnionMember1 = "all"` - `"all"` - `epitope_residues: optional array of number` 0-indexed residue indices where binder contact is desired (the epitope). All indices must be present in crop_residues. - `flexible_residues: optional array of number` 0-indexed residue indices allowed to move during design (e.g. flexible loop regions). All indices must be present in crop_residues. - `StructureTemplateTargetLigandChainSpec = object { chain_type }` Per-chain specification for a ligand chain in a structure template target. The full ligand is always included. - `chain_type: "ligand"` - `"ligand"` - `structure: object { type, url } or object { data, media_type, type }` How to provide a CIF structure file. URLs are auto-detected; base64 uploads must use chemical/x-cif media type. - `URLSource = object { type, url }` - `type: "url"` - `"url"` - `url: string` - `CifBase64Source = object { data, media_type, type }` - `data: string` Base64-encoded CIF file contents - `media_type: "chemical/x-cif"` Must be chemical/x-cif for CIF files - `"chemical/x-cif"` - `type: "base64"` - `"base64"` - `type: "structure_template"` - `"structure_template"` - `NoTemplateTarget = object { entities, type, bonds, 3 more }` Target defined by sequences only, without a 3D structure template - `entities: array of object { chain_ids, type, value, 2 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) defining the target complex. - `ProteinEntity = object { chain_ids, type, value, 2 more }` - `chain_ids: array of string` Chain IDs for this entity - `type: "protein"` - `"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 } or object { residue_index, type, value }` Post-translational modifications. Optional; defaults to an empty list when omitted. - `CcdModification = object { residue_index, type, value }` - `residue_index: number` 0-based index of the residue to modify - `type: "ccd"` - `"ccd"` - `value: string` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `SmilesModification = object { residue_index, type, value }` - `residue_index: number` 0-based index of the residue to modify - `type: "smiles"` - `"smiles"` - `value: string` SMILES string for the modification - `RnaEntity = object { chain_ids, type, value, 2 more }` - `chain_ids: array of string` Chain IDs for this entity - `type: "rna"` - `"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 } or object { residue_index, type, value }` Chemical modifications. Optional; defaults to an empty list when omitted. - `CcdModification = object { residue_index, type, value }` - `residue_index: number` 0-based index of the residue to modify - `type: "ccd"` - `"ccd"` - `value: string` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `SmilesModification = object { residue_index, type, value }` - `residue_index: number` 0-based index of the residue to modify - `type: "smiles"` - `"smiles"` - `value: string` SMILES string for the modification - `DnaEntity = object { chain_ids, type, value, 2 more }` - `chain_ids: array of string` Chain IDs for this entity - `type: "dna"` - `"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 } or object { residue_index, type, value }` Chemical modifications. Optional; defaults to an empty list when omitted. - `CcdModification = object { residue_index, type, value }` - `residue_index: number` 0-based index of the residue to modify - `type: "ccd"` - `"ccd"` - `value: string` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `SmilesModification = object { residue_index, type, value }` - `residue_index: number` 0-based index of the residue to modify - `type: "smiles"` - `"smiles"` - `value: string` SMILES string for the modification - `LigandCcdEntity = object { chain_ids, type, value }` - `chain_ids: array of string` Chain IDs for this ligand - `type: "ligand_ccd"` - `"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"` - `"ligand_smiles"` - `value: string` SMILES string representing the ligand - `type: "no_template"` - `"no_template"` - `bonds: optional array of object { atom1, atom2 }` Covalent bond constraints between atoms in the target complex. 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. - `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"` - `"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 - `type: "polymer_atom"` - `"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. - `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"` - `"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 - `type: "polymer_atom"` - `"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. - `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"` - `"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. - `PolymerContactToken = object { chain_id, residue_index, type }` - `chain_id: string` Chain ID - `residue_index: number` 0-based residue index - `type: "polymer_contact"` - `"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"` - `"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. - `PolymerContactToken = object { chain_id, residue_index, type }` - `chain_id: string` Chain ID - `residue_index: number` 0-based residue index - `type: "polymer_contact"` - `"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"` - `"ligand_contact"` - `type: "contact"` - `"contact"` - `force: optional boolean` Whether to force the constraint - `epitope_ligand_chains: optional array of string` Chain IDs of ligand entities that are part of the binding epitope. Ligands are marked as epitope in full (no residue-level selection). - `epitope_residues: optional map[array of number]` Polymer chain residues where binder contact is desired (the epitope). Each key is a chain ID of a polymer entity, each value is an array of 0-indexed residue indices. - `idempotency_key: optional string` Client-provided key to prevent duplicate submissions on retries - `workspace_id: optional string` Target workspace ID (admin keys only; ignored for workspace keys) ### Returns - `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` - `"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 ### Example ```http curl https://api.boltz.bio/compute/v1/protein/library-screen/estimate-cost \ -H 'Content-Type: application/json' \ -H "x-api-key: $BOLTZ_API_KEY" \ -d '{ "proteins": [ { "entities": [ { "chain_ids": [ "string" ], "type": "protein", "value": "value" } ] } ], "target": { "chain_selection": { "A": { "chain_type": "polymer", "crop_residues": [ 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 ], "epitope_residues": [ 10, 11, 12 ], "flexible_residues": [ 5, 6, 7 ] } }, "structure": { "type": "url", "url": "https://example.com" }, "type": "structure_template" } }' ```