# Library Screen ## Start **post** `/compute/v1/protein/library-screen` Screen a set of protein candidates against a target ### 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 - `id: string` Unique ProteinLibraryScreen identifier - `completed_at: string` - `created_at: string` - `data_deleted_at: string` When the input, output, and result data was permanently deleted. Null if data has not been deleted. - `engine: "boltz-protein-screen"` Engine used for protein library screen - `"boltz-protein-screen"` - `engine_version: string` Engine version used for protein library screen - `error: object { code, message, details }` - `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. - `input: object { proteins, target }` Pipeline input (null if data deleted) - `proteins: object { url, url_expires_at }` - `url: string` URL to download the file - `url_expires_at: string` When the presigned URL expires - `target: object { chain_selection, structure, type } or object { entities, type, bonds, 3 more }` Target specification (structure template or template-free) - `StructureTemplateTargetResponse = 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 { url, url_expires_at }` - `url: string` URL to download the file - `url_expires_at: string` When the presigned URL expires - `type: "structure_template"` - `"structure_template"` - `NoTemplateTargetResponse = 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. - `ProteinEntityResponse = 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. - `CcdModificationResponse = 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) - `SmilesModificationResponse = 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 - `RnaEntityResponse = 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. - `CcdModificationResponse = 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) - `SmilesModificationResponse = 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 - `DnaEntityResponse = 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. - `CcdModificationResponse = 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) - `SmilesModificationResponse = 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 - `LigandCcdEntityResponse = 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) - `LigandSmilesEntityResponse = 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. - `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"` - `"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 - `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. - `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"` - `"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 - `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. - `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"` - `"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. - `PolymerContactTokenResponse = object { chain_id, residue_index, type }` - `chain_id: string` Chain ID - `residue_index: number` 0-based residue index - `type: "polymer_contact"` - `"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"` - `"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. - `PolymerContactTokenResponse = object { chain_id, residue_index, type }` - `chain_id: string` Chain ID - `residue_index: number` 0-based residue index - `type: "polymer_contact"` - `"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"` - `"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. - `livemode: boolean` Whether this resource was created with a live API key. - `progress: object { num_proteins_failed, num_proteins_screened, total_proteins_to_screen, latest_result_id }` - `num_proteins_failed: number` Number of accepted proteins that reached terminal failure during screening. - `num_proteins_screened: number` Number of accepted proteins that produced usable screening results. - `total_proteins_to_screen: number` Total number of proteins accepted into the screening run. - `latest_result_id: optional string` ID of the latest result - `started_at: string` - `status: "pending" or "running" or "succeeded" or 2 more` - `"pending"` - `"running"` - `"succeeded"` - `"failed"` - `"stopped"` - `stopped_at: string` - `workspace_id: string` Workspace ID - `idempotency_key: optional string` Client-provided idempotency key ### Example ```http curl https://api.boltz.bio/compute/v1/protein/library-screen \ -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" } }' ``` ## List **get** `/compute/v1/protein/library-screen` List protein library screens, optionally filtered by workspace ### Query Parameters - `after_id: optional string` Return results after this ID - `before_id: optional string` Return results before this ID - `limit: optional number` Max items to return. Defaults to 100. - `workspace_id: optional string` Filter by workspace ID. Only used with admin API keys. If not provided, defaults to the workspace associated with the API key, or the default workspace for admin keys. ### Returns - `data: array of object { id, completed_at, created_at, 11 more }` - `id: string` Unique ProteinLibraryScreenSummary identifier - `completed_at: string` - `created_at: string` - `data_deleted_at: string` When the input, output, and result data was permanently deleted. Null if data has not been deleted. - `engine: "boltz-protein-screen"` Engine used for protein library screen - `"boltz-protein-screen"` - `engine_version: string` Engine version used for protein library screen - `error: object { code, message, details }` - `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. - `livemode: boolean` Whether this resource was created with a live API key. - `progress: object { num_proteins_failed, num_proteins_screened, total_proteins_to_screen, latest_result_id }` - `num_proteins_failed: number` Number of accepted proteins that reached terminal failure during screening. - `num_proteins_screened: number` Number of accepted proteins that produced usable screening results. - `total_proteins_to_screen: number` Total number of proteins accepted into the screening run. - `latest_result_id: optional string` ID of the latest result - `started_at: string` - `status: "pending" or "running" or "succeeded" or 2 more` - `"pending"` - `"running"` - `"succeeded"` - `"failed"` - `"stopped"` - `stopped_at: string` - `workspace_id: string` Workspace ID - `idempotency_key: optional string` Client-provided idempotency key - `first_id: string` ID of the first item. Use as before_id for the previous page. - `has_more: boolean` - `last_id: string` ID of the last item. Use as after_id for the next page. ### Example ```http curl https://api.boltz.bio/compute/v1/protein/library-screen \ -H "x-api-key: $BOLTZ_API_KEY" ``` ## Retrieve **get** `/compute/v1/protein/library-screen/{id}` Retrieve a library screen by ID, including progress and status ### Path Parameters - `id: string` ### Query Parameters - `workspace_id: optional string` Workspace ID. Only used with admin API keys. Ignored (or validated) for workspace-scoped keys. ### Returns - `id: string` Unique ProteinLibraryScreen identifier - `completed_at: string` - `created_at: string` - `data_deleted_at: string` When the input, output, and result data was permanently deleted. Null if data has not been deleted. - `engine: "boltz-protein-screen"` Engine used for protein library screen - `"boltz-protein-screen"` - `engine_version: string` Engine version used for protein library screen - `error: object { code, message, details }` - `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. - `input: object { proteins, target }` Pipeline input (null if data deleted) - `proteins: object { url, url_expires_at }` - `url: string` URL to download the file - `url_expires_at: string` When the presigned URL expires - `target: object { chain_selection, structure, type } or object { entities, type, bonds, 3 more }` Target specification (structure template or template-free) - `StructureTemplateTargetResponse = 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 { url, url_expires_at }` - `url: string` URL to download the file - `url_expires_at: string` When the presigned URL expires - `type: "structure_template"` - `"structure_template"` - `NoTemplateTargetResponse = 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. - `ProteinEntityResponse = 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. - `CcdModificationResponse = 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) - `SmilesModificationResponse = 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 - `RnaEntityResponse = 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. - `CcdModificationResponse = 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) - `SmilesModificationResponse = 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 - `DnaEntityResponse = 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. - `CcdModificationResponse = 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) - `SmilesModificationResponse = 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 - `LigandCcdEntityResponse = 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) - `LigandSmilesEntityResponse = 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. - `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"` - `"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 - `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. - `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"` - `"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 - `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. - `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"` - `"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. - `PolymerContactTokenResponse = object { chain_id, residue_index, type }` - `chain_id: string` Chain ID - `residue_index: number` 0-based residue index - `type: "polymer_contact"` - `"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"` - `"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. - `PolymerContactTokenResponse = object { chain_id, residue_index, type }` - `chain_id: string` Chain ID - `residue_index: number` 0-based residue index - `type: "polymer_contact"` - `"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"` - `"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. - `livemode: boolean` Whether this resource was created with a live API key. - `progress: object { num_proteins_failed, num_proteins_screened, total_proteins_to_screen, latest_result_id }` - `num_proteins_failed: number` Number of accepted proteins that reached terminal failure during screening. - `num_proteins_screened: number` Number of accepted proteins that produced usable screening results. - `total_proteins_to_screen: number` Total number of proteins accepted into the screening run. - `latest_result_id: optional string` ID of the latest result - `started_at: string` - `status: "pending" or "running" or "succeeded" or 2 more` - `"pending"` - `"running"` - `"succeeded"` - `"failed"` - `"stopped"` - `stopped_at: string` - `workspace_id: string` Workspace ID - `idempotency_key: optional string` Client-provided idempotency key ### Example ```http curl https://api.boltz.bio/compute/v1/protein/library-screen/$ID \ -H "x-api-key: $BOLTZ_API_KEY" ``` ## List Results **get** `/compute/v1/protein/library-screen/{id}/results` Retrieve paginated results from a protein library screen ### Path Parameters - `id: string` ### Query Parameters - `after_id: optional string` Return results after this ID - `before_id: optional string` Return results before this ID - `limit: optional number` Max results to return. Defaults to 100. - `workspace_id: optional string` Workspace ID. Only used with admin API keys. Ignored (or validated) for workspace-scoped keys. ### Returns - `data: array of object { id, artifacts, created_at, 4 more }` - `id: string` Unique result ID - `artifacts: object { archive, structure }` - `archive: object { url, url_expires_at }` - `url: string` URL to download the file - `url_expires_at: string` When the presigned URL expires - `structure: object { url, url_expires_at }` - `url: string` URL to download the file - `url_expires_at: string` When the presigned URL expires - `created_at: string` - `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 of the screened complex. Includes both screened and fixed entities from the input. - `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 - `metrics: object { binding_confidence, helix_fraction, iptm, 4 more }` Structural and binding quality metrics for a screened protein - `binding_confidence: number` Confidence that the protein binds the target (0-1). Primary metric for hit discovery. - `helix_fraction: number` Fraction of the sequence forming alpha helices (0-1). - `iptm: number` Interface predicted TM score (0-1). Confidence in the protein-protein interface. - `loop_fraction: number` Fraction of the sequence in coil/loop regions (0-1). - `min_interaction_pae: number` Minimum predicted aligned error at the interface (Angstroms). Lower values indicate higher confidence. - `sheet_fraction: number` Fraction of the sequence forming beta sheets (0-1). - `structure_confidence: number` Confidence in the predicted 3D structure (0-1). - `external_id: optional string` Client-provided identifier for this protein, if provided - `warnings: optional array of object { code, message }` Warnings about potential quality issues with this result. - `code: string` Machine-readable warning code (e.g. "low_confidence", "unusual_geometry") - `message: string` Human-readable description of the warning - `first_id: string` ID of the first item. Use as before_id for the previous page. - `has_more: boolean` - `last_id: string` ID of the last item. Use as after_id for the next page. ### Example ```http curl https://api.boltz.bio/compute/v1/protein/library-screen/$ID/results \ -H "x-api-key: $BOLTZ_API_KEY" ``` ## Stop **post** `/compute/v1/protein/library-screen/{id}/stop` Stop an in-progress protein library screen early ### Path Parameters - `id: string` ### Returns - `id: string` Unique ProteinLibraryScreen identifier - `completed_at: string` - `created_at: string` - `data_deleted_at: string` When the input, output, and result data was permanently deleted. Null if data has not been deleted. - `engine: "boltz-protein-screen"` Engine used for protein library screen - `"boltz-protein-screen"` - `engine_version: string` Engine version used for protein library screen - `error: object { code, message, details }` - `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. - `input: object { proteins, target }` Pipeline input (null if data deleted) - `proteins: object { url, url_expires_at }` - `url: string` URL to download the file - `url_expires_at: string` When the presigned URL expires - `target: object { chain_selection, structure, type } or object { entities, type, bonds, 3 more }` Target specification (structure template or template-free) - `StructureTemplateTargetResponse = 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 { url, url_expires_at }` - `url: string` URL to download the file - `url_expires_at: string` When the presigned URL expires - `type: "structure_template"` - `"structure_template"` - `NoTemplateTargetResponse = 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. - `ProteinEntityResponse = 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. - `CcdModificationResponse = 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) - `SmilesModificationResponse = 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 - `RnaEntityResponse = 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. - `CcdModificationResponse = 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) - `SmilesModificationResponse = 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 - `DnaEntityResponse = 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. - `CcdModificationResponse = 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) - `SmilesModificationResponse = 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 - `LigandCcdEntityResponse = 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) - `LigandSmilesEntityResponse = 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. - `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"` - `"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 - `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. - `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"` - `"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 - `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. - `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"` - `"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. - `PolymerContactTokenResponse = object { chain_id, residue_index, type }` - `chain_id: string` Chain ID - `residue_index: number` 0-based residue index - `type: "polymer_contact"` - `"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"` - `"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. - `PolymerContactTokenResponse = object { chain_id, residue_index, type }` - `chain_id: string` Chain ID - `residue_index: number` 0-based residue index - `type: "polymer_contact"` - `"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"` - `"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. - `livemode: boolean` Whether this resource was created with a live API key. - `progress: object { num_proteins_failed, num_proteins_screened, total_proteins_to_screen, latest_result_id }` - `num_proteins_failed: number` Number of accepted proteins that reached terminal failure during screening. - `num_proteins_screened: number` Number of accepted proteins that produced usable screening results. - `total_proteins_to_screen: number` Total number of proteins accepted into the screening run. - `latest_result_id: optional string` ID of the latest result - `started_at: string` - `status: "pending" or "running" or "succeeded" or 2 more` - `"pending"` - `"running"` - `"succeeded"` - `"failed"` - `"stopped"` - `stopped_at: string` - `workspace_id: string` Workspace ID - `idempotency_key: optional string` Client-provided idempotency key ### Example ```http curl https://api.boltz.bio/compute/v1/protein/library-screen/$ID/stop \ -X POST \ -H "x-api-key: $BOLTZ_API_KEY" ``` ## Delete Data **post** `/compute/v1/protein/library-screen/{id}/delete-data` Permanently delete the input, output, and result data associated with this library screen. The library screen record itself is retained with a `data_deleted_at` timestamp. This action is irreversible. ### Path Parameters - `id: string` ### Returns - `id: string` ID of the resource whose data was deleted - `data_deleted: true` - `true` - `data_deleted_at: string` When the data was deleted ### Example ```http curl https://api.boltz.bio/compute/v1/protein/library-screen/$ID/delete-data \ -X POST \ -H "x-api-key: $BOLTZ_API_KEY" ``` ## 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" } }' ```