# Library Screen ## Start `protein.library_screen.start(LibraryScreenStartParams**kwargs) -> LibraryScreenStartResponse` **post** `/compute/v1/protein/library-screen` Screen a set of protein candidates against a target ### Parameters - `proteins: Iterable[Protein]` List of protein entries to screen. - `entities: Iterable[ProteinEntity]` Entities that make up this protein complex - `class ProteinEntityProteinEntity: …` - `chain_ids: SequenceNotStr[str]` Chain IDs for this entity - `type: Literal["protein"]` - `"protein"` - `value: str` Amino acid sequence (one-letter codes) - `cyclic: Optional[bool]` Whether the sequence is cyclic - `modifications: Optional[Iterable[ProteinEntityProteinEntityModification]]` Post-translational modifications. Optional; defaults to an empty list when omitted. - `class ProteinEntityProteinEntityModificationCcdModification: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["ccd"]` - `"ccd"` - `value: str` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `class ProteinEntityProteinEntityModificationSmilesModification: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["smiles"]` - `"smiles"` - `value: str` SMILES string for the modification - `class ProteinEntityRnaEntity: …` - `chain_ids: SequenceNotStr[str]` Chain IDs for this entity - `type: Literal["rna"]` - `"rna"` - `value: str` RNA nucleotide sequence (A, C, G, U, N) - `cyclic: Optional[bool]` Whether the sequence is cyclic - `modifications: Optional[Iterable[ProteinEntityRnaEntityModification]]` Chemical modifications. Optional; defaults to an empty list when omitted. - `class ProteinEntityRnaEntityModificationCcdModification: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["ccd"]` - `"ccd"` - `value: str` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `class ProteinEntityRnaEntityModificationSmilesModification: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["smiles"]` - `"smiles"` - `value: str` SMILES string for the modification - `class ProteinEntityDnaEntity: …` - `chain_ids: SequenceNotStr[str]` Chain IDs for this entity - `type: Literal["dna"]` - `"dna"` - `value: str` DNA nucleotide sequence (A, C, G, T, N) - `cyclic: Optional[bool]` Whether the sequence is cyclic - `modifications: Optional[Iterable[ProteinEntityDnaEntityModification]]` Chemical modifications. Optional; defaults to an empty list when omitted. - `class ProteinEntityDnaEntityModificationCcdModification: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["ccd"]` - `"ccd"` - `value: str` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `class ProteinEntityDnaEntityModificationSmilesModification: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["smiles"]` - `"smiles"` - `value: str` SMILES string for the modification - `class ProteinEntityLigandCcdEntity: …` - `chain_ids: SequenceNotStr[str]` Chain IDs for this ligand - `type: Literal["ligand_ccd"]` - `"ligand_ccd"` - `value: str` CCD code (e.g., ATP, ADP) - `class ProteinEntityLigandSmilesEntity: …` - `chain_ids: SequenceNotStr[str]` Chain IDs for this ligand - `type: Literal["ligand_smiles"]` - `"ligand_smiles"` - `value: str` SMILES string representing the ligand - `id: Optional[str]` Optional client-provided identifier for this entry - `target: Target` Target specification (structure template or template-free) - `class TargetStructureTemplateTarget: …` Target defined by an uploaded 3D structure (CIF or PDB file). Only chains included in chain_selection are used. - `chain_selection: Dict[str, TargetStructureTemplateTargetChainSelection]` 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. - `class TargetStructureTemplateTargetChainSelectionStructureTemplateTargetPolymerChainSpec: …` Per-chain specification for a polymer (protein/RNA/DNA) chain in a structure template target. - `chain_type: Literal["polymer"]` - `"polymer"` - `crop_residues: Union[Iterable[int], Literal["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. - `Iterable[int]` 0-indexed residue indices to keep - `Literal["all"]` - `"all"` - `epitope_residues: Optional[Iterable[int]]` 0-indexed residue indices where binder contact is desired (the epitope). All indices must be present in crop_residues. - `flexible_residues: Optional[Iterable[int]]` 0-indexed residue indices allowed to move during design (e.g. flexible loop regions). All indices must be present in crop_residues. - `class TargetStructureTemplateTargetChainSelectionStructureTemplateTargetLigandChainSpec: …` Per-chain specification for a ligand chain in a structure template target. The full ligand is always included. - `chain_type: Literal["ligand"]` - `"ligand"` - `structure: TargetStructureTemplateTargetStructure` How to provide a CIF structure file. URLs are auto-detected; base64 uploads must use chemical/x-cif media type. - `class TargetStructureTemplateTargetStructureURLSource: …` - `type: Literal["url"]` - `"url"` - `url: str` - `class TargetStructureTemplateTargetStructureCifBase64Source: …` - `data: str` Base64-encoded CIF file contents - `media_type: Literal["chemical/x-cif"]` Must be chemical/x-cif for CIF files - `"chemical/x-cif"` - `type: Literal["base64"]` - `"base64"` - `type: Literal["structure_template"]` - `"structure_template"` - `class TargetNoTemplateTarget: …` Target defined by sequences only, without a 3D structure template - `entities: Iterable[TargetNoTemplateTargetEntity]` Entities (proteins, RNA, DNA, ligands) defining the target complex. - `class TargetNoTemplateTargetEntityProteinEntity: …` - `chain_ids: SequenceNotStr[str]` Chain IDs for this entity - `type: Literal["protein"]` - `"protein"` - `value: str` Amino acid sequence (one-letter codes) - `cyclic: Optional[bool]` Whether the sequence is cyclic - `modifications: Optional[Iterable[TargetNoTemplateTargetEntityProteinEntityModification]]` Post-translational modifications. Optional; defaults to an empty list when omitted. - `class TargetNoTemplateTargetEntityProteinEntityModificationCcdModification: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["ccd"]` - `"ccd"` - `value: str` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `class TargetNoTemplateTargetEntityProteinEntityModificationSmilesModification: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["smiles"]` - `"smiles"` - `value: str` SMILES string for the modification - `class TargetNoTemplateTargetEntityRnaEntity: …` - `chain_ids: SequenceNotStr[str]` Chain IDs for this entity - `type: Literal["rna"]` - `"rna"` - `value: str` RNA nucleotide sequence (A, C, G, U, N) - `cyclic: Optional[bool]` Whether the sequence is cyclic - `modifications: Optional[Iterable[TargetNoTemplateTargetEntityRnaEntityModification]]` Chemical modifications. Optional; defaults to an empty list when omitted. - `class TargetNoTemplateTargetEntityRnaEntityModificationCcdModification: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["ccd"]` - `"ccd"` - `value: str` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `class TargetNoTemplateTargetEntityRnaEntityModificationSmilesModification: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["smiles"]` - `"smiles"` - `value: str` SMILES string for the modification - `class TargetNoTemplateTargetEntityDnaEntity: …` - `chain_ids: SequenceNotStr[str]` Chain IDs for this entity - `type: Literal["dna"]` - `"dna"` - `value: str` DNA nucleotide sequence (A, C, G, T, N) - `cyclic: Optional[bool]` Whether the sequence is cyclic - `modifications: Optional[Iterable[TargetNoTemplateTargetEntityDnaEntityModification]]` Chemical modifications. Optional; defaults to an empty list when omitted. - `class TargetNoTemplateTargetEntityDnaEntityModificationCcdModification: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["ccd"]` - `"ccd"` - `value: str` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `class TargetNoTemplateTargetEntityDnaEntityModificationSmilesModification: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["smiles"]` - `"smiles"` - `value: str` SMILES string for the modification - `class TargetNoTemplateTargetEntityLigandCcdEntity: …` - `chain_ids: SequenceNotStr[str]` Chain IDs for this ligand - `type: Literal["ligand_ccd"]` - `"ligand_ccd"` - `value: str` CCD code (e.g., ATP, ADP) - `class TargetNoTemplateTargetEntityLigandSmilesEntity: …` - `chain_ids: SequenceNotStr[str]` Chain IDs for this ligand - `type: Literal["ligand_smiles"]` - `"ligand_smiles"` - `value: str` SMILES string representing the ligand - `type: Literal["no_template"]` - `"no_template"` - `bonds: Optional[Iterable[TargetNoTemplateTargetBond]]` Covalent bond constraints between atoms in the target complex. Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `atom1: TargetNoTemplateTargetBondAtom1` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `class TargetNoTemplateTargetBondAtom1LigandAtom: …` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `atom_name: str` Standardized atom name (verifiable in CIF file on RCSB). Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead. - `chain_id: str` Chain ID containing the atom - `type: Literal["ligand_atom"]` - `"ligand_atom"` - `class TargetNoTemplateTargetBondAtom1PolymerAtom: …` - `atom_name: str` Standardized atom name (verifiable in CIF file on RCSB) - `chain_id: str` Chain ID containing the atom - `residue_index: int` 0-based residue index - `type: Literal["polymer_atom"]` - `"polymer_atom"` - `atom2: TargetNoTemplateTargetBondAtom2` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `class TargetNoTemplateTargetBondAtom2LigandAtom: …` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `atom_name: str` Standardized atom name (verifiable in CIF file on RCSB). Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead. - `chain_id: str` Chain ID containing the atom - `type: Literal["ligand_atom"]` - `"ligand_atom"` - `class TargetNoTemplateTargetBondAtom2PolymerAtom: …` - `atom_name: str` Standardized atom name (verifiable in CIF file on RCSB) - `chain_id: str` Chain ID containing the atom - `residue_index: int` 0-based residue index - `type: Literal["polymer_atom"]` - `"polymer_atom"` - `constraints: Optional[Iterable[TargetNoTemplateTargetConstraint]]` Structural constraints (pocket and contact). Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `class TargetNoTemplateTargetConstraintPocketConstraint: …` Constrains the binder to interact with specific pocket residues on the target. - `binder_chain_id: str` Chain ID of the binder molecule - `contact_residues: Dict[str, Iterable[int]]` Binding pocket residues keyed by chain ID. Each key is a chain ID (e.g. "A") and the value is an array of 0-indexed residue indices that define the pocket on that chain. - `max_distance_angstrom: float` Maximum allowed distance in Angstroms between binder and pocket residues. Typical range: 4-8 A. - `type: Literal["pocket"]` - `"pocket"` - `force: Optional[bool]` Whether to force the constraint - `class TargetNoTemplateTargetConstraintContactConstraint: …` Contact constraint between two tokens. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `max_distance_angstrom: float` Maximum distance in Angstroms - `token1: TargetNoTemplateTargetConstraintContactConstraintToken1` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `class TargetNoTemplateTargetConstraintContactConstraintToken1PolymerContactToken: …` - `chain_id: str` Chain ID - `residue_index: int` 0-based residue index - `type: Literal["polymer_contact"]` - `"polymer_contact"` - `class TargetNoTemplateTargetConstraintContactConstraintToken1LigandContactToken: …` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `atom_name: str` Atom name. Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead. - `chain_id: str` Chain ID - `type: Literal["ligand_contact"]` - `"ligand_contact"` - `token2: TargetNoTemplateTargetConstraintContactConstraintToken2` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `class TargetNoTemplateTargetConstraintContactConstraintToken2PolymerContactToken: …` - `chain_id: str` Chain ID - `residue_index: int` 0-based residue index - `type: Literal["polymer_contact"]` - `"polymer_contact"` - `class TargetNoTemplateTargetConstraintContactConstraintToken2LigandContactToken: …` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `atom_name: str` Atom name. Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead. - `chain_id: str` Chain ID - `type: Literal["ligand_contact"]` - `"ligand_contact"` - `type: Literal["contact"]` - `"contact"` - `force: Optional[bool]` Whether to force the constraint - `epitope_ligand_chains: Optional[SequenceNotStr[str]]` 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[Dict[str, Iterable[int]]]` 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[str]` Client-provided key to prevent duplicate submissions on retries - `workspace_id: Optional[str]` Target workspace ID (admin keys only; ignored for workspace keys) ### Returns - `class LibraryScreenStartResponse: …` A protein library screening engine run - `id: str` Unique ProteinLibraryScreen identifier - `completed_at: Optional[datetime]` - `created_at: datetime` - `data_deleted_at: Optional[datetime]` When the input, output, and result data was permanently deleted. Null if data has not been deleted. - `engine: Literal["boltz-protein-screen"]` Engine used for protein library screen - `"boltz-protein-screen"` - `engine_version: str` Engine version used for protein library screen - `error: Optional[Error]` - `code: str` Machine-readable error code - `message: str` Human-readable error message - `details: Optional[object]` Additional field-level error details keyed by input path, when available. - `input: Optional[Input]` Pipeline input (null if data deleted) - `proteins: InputProteins` - `url: str` URL to download the file - `url_expires_at: datetime` When the presigned URL expires - `target: InputTarget` Target specification (structure template or template-free) - `class InputTargetStructureTemplateTargetResponse: …` Target defined by an uploaded 3D structure (CIF or PDB file). Only chains included in chain_selection are used. - `chain_selection: Dict[str, InputTargetStructureTemplateTargetResponseChainSelection]` 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. - `class InputTargetStructureTemplateTargetResponseChainSelectionStructureTemplateTargetPolymerChainSpec: …` Per-chain specification for a polymer (protein/RNA/DNA) chain in a structure template target. - `chain_type: Literal["polymer"]` - `"polymer"` - `crop_residues: Union[List[int], Literal["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. - `List[int]` 0-indexed residue indices to keep - `Literal["all"]` - `"all"` - `epitope_residues: Optional[List[int]]` 0-indexed residue indices where binder contact is desired (the epitope). All indices must be present in crop_residues. - `flexible_residues: Optional[List[int]]` 0-indexed residue indices allowed to move during design (e.g. flexible loop regions). All indices must be present in crop_residues. - `class InputTargetStructureTemplateTargetResponseChainSelectionStructureTemplateTargetLigandChainSpec: …` Per-chain specification for a ligand chain in a structure template target. The full ligand is always included. - `chain_type: Literal["ligand"]` - `"ligand"` - `structure: InputTargetStructureTemplateTargetResponseStructure` - `url: str` URL to download the file - `url_expires_at: datetime` When the presigned URL expires - `type: Literal["structure_template"]` - `"structure_template"` - `class InputTargetNoTemplateTargetResponse: …` Target defined by sequences only, without a 3D structure template - `entities: List[InputTargetNoTemplateTargetResponseEntity]` Entities (proteins, RNA, DNA, ligands) defining the target complex. - `class InputTargetNoTemplateTargetResponseEntityProteinEntityResponse: …` - `chain_ids: List[str]` Chain IDs for this entity - `type: Literal["protein"]` - `"protein"` - `value: str` Amino acid sequence (one-letter codes) - `cyclic: Optional[bool]` Whether the sequence is cyclic - `modifications: Optional[List[InputTargetNoTemplateTargetResponseEntityProteinEntityResponseModification]]` Post-translational modifications. Optional; defaults to an empty list when omitted. - `class InputTargetNoTemplateTargetResponseEntityProteinEntityResponseModificationCcdModificationResponse: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["ccd"]` - `"ccd"` - `value: str` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `class InputTargetNoTemplateTargetResponseEntityProteinEntityResponseModificationSmilesModificationResponse: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["smiles"]` - `"smiles"` - `value: str` SMILES string for the modification - `class InputTargetNoTemplateTargetResponseEntityRnaEntityResponse: …` - `chain_ids: List[str]` Chain IDs for this entity - `type: Literal["rna"]` - `"rna"` - `value: str` RNA nucleotide sequence (A, C, G, U, N) - `cyclic: Optional[bool]` Whether the sequence is cyclic - `modifications: Optional[List[InputTargetNoTemplateTargetResponseEntityRnaEntityResponseModification]]` Chemical modifications. Optional; defaults to an empty list when omitted. - `class InputTargetNoTemplateTargetResponseEntityRnaEntityResponseModificationCcdModificationResponse: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["ccd"]` - `"ccd"` - `value: str` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `class InputTargetNoTemplateTargetResponseEntityRnaEntityResponseModificationSmilesModificationResponse: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["smiles"]` - `"smiles"` - `value: str` SMILES string for the modification - `class InputTargetNoTemplateTargetResponseEntityDnaEntityResponse: …` - `chain_ids: List[str]` Chain IDs for this entity - `type: Literal["dna"]` - `"dna"` - `value: str` DNA nucleotide sequence (A, C, G, T, N) - `cyclic: Optional[bool]` Whether the sequence is cyclic - `modifications: Optional[List[InputTargetNoTemplateTargetResponseEntityDnaEntityResponseModification]]` Chemical modifications. Optional; defaults to an empty list when omitted. - `class InputTargetNoTemplateTargetResponseEntityDnaEntityResponseModificationCcdModificationResponse: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["ccd"]` - `"ccd"` - `value: str` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `class InputTargetNoTemplateTargetResponseEntityDnaEntityResponseModificationSmilesModificationResponse: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["smiles"]` - `"smiles"` - `value: str` SMILES string for the modification - `class InputTargetNoTemplateTargetResponseEntityLigandCcdEntityResponse: …` - `chain_ids: List[str]` Chain IDs for this ligand - `type: Literal["ligand_ccd"]` - `"ligand_ccd"` - `value: str` CCD code (e.g., ATP, ADP) - `class InputTargetNoTemplateTargetResponseEntityLigandSmilesEntityResponse: …` - `chain_ids: List[str]` Chain IDs for this ligand - `type: Literal["ligand_smiles"]` - `"ligand_smiles"` - `value: str` SMILES string representing the ligand - `type: Literal["no_template"]` - `"no_template"` - `bonds: Optional[List[InputTargetNoTemplateTargetResponseBond]]` Covalent bond constraints between atoms in the target complex. Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `atom1: InputTargetNoTemplateTargetResponseBondAtom1` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `class InputTargetNoTemplateTargetResponseBondAtom1LigandAtomResponse: …` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `atom_name: str` Standardized atom name (verifiable in CIF file on RCSB). Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead. - `chain_id: str` Chain ID containing the atom - `type: Literal["ligand_atom"]` - `"ligand_atom"` - `class InputTargetNoTemplateTargetResponseBondAtom1PolymerAtomResponse: …` - `atom_name: str` Standardized atom name (verifiable in CIF file on RCSB) - `chain_id: str` Chain ID containing the atom - `residue_index: int` 0-based residue index - `type: Literal["polymer_atom"]` - `"polymer_atom"` - `atom2: InputTargetNoTemplateTargetResponseBondAtom2` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `class InputTargetNoTemplateTargetResponseBondAtom2LigandAtomResponse: …` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `atom_name: str` Standardized atom name (verifiable in CIF file on RCSB). Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead. - `chain_id: str` Chain ID containing the atom - `type: Literal["ligand_atom"]` - `"ligand_atom"` - `class InputTargetNoTemplateTargetResponseBondAtom2PolymerAtomResponse: …` - `atom_name: str` Standardized atom name (verifiable in CIF file on RCSB) - `chain_id: str` Chain ID containing the atom - `residue_index: int` 0-based residue index - `type: Literal["polymer_atom"]` - `"polymer_atom"` - `constraints: Optional[List[InputTargetNoTemplateTargetResponseConstraint]]` Structural constraints (pocket and contact). Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `class InputTargetNoTemplateTargetResponseConstraintPocketConstraintResponse: …` Constrains the binder to interact with specific pocket residues on the target. - `binder_chain_id: str` Chain ID of the binder molecule - `contact_residues: Dict[str, List[int]]` Binding pocket residues keyed by chain ID. Each key is a chain ID (e.g. "A") and the value is an array of 0-indexed residue indices that define the pocket on that chain. - `max_distance_angstrom: float` Maximum allowed distance in Angstroms between binder and pocket residues. Typical range: 4-8 A. - `type: Literal["pocket"]` - `"pocket"` - `force: Optional[bool]` Whether to force the constraint - `class InputTargetNoTemplateTargetResponseConstraintContactConstraintResponse: …` Contact constraint between two tokens. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `max_distance_angstrom: float` Maximum distance in Angstroms - `token1: InputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken1` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `class InputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken1PolymerContactTokenResponse: …` - `chain_id: str` Chain ID - `residue_index: int` 0-based residue index - `type: Literal["polymer_contact"]` - `"polymer_contact"` - `class InputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken1LigandContactTokenResponse: …` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `atom_name: str` Atom name. Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead. - `chain_id: str` Chain ID - `type: Literal["ligand_contact"]` - `"ligand_contact"` - `token2: InputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken2` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `class InputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken2PolymerContactTokenResponse: …` - `chain_id: str` Chain ID - `residue_index: int` 0-based residue index - `type: Literal["polymer_contact"]` - `"polymer_contact"` - `class InputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken2LigandContactTokenResponse: …` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `atom_name: str` Atom name. Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead. - `chain_id: str` Chain ID - `type: Literal["ligand_contact"]` - `"ligand_contact"` - `type: Literal["contact"]` - `"contact"` - `force: Optional[bool]` Whether to force the constraint - `epitope_ligand_chains: Optional[List[str]]` 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[Dict[str, List[int]]]` 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: bool` Whether this resource was created with a live API key. - `progress: Optional[Progress]` - `num_proteins_failed: int` Number of accepted proteins that reached terminal failure during screening. - `num_proteins_screened: int` Number of accepted proteins that produced usable screening results. - `total_proteins_to_screen: int` Total number of proteins accepted into the screening run. - `latest_result_id: Optional[str]` ID of the latest result - `started_at: Optional[datetime]` - `status: Literal["pending", "running", "succeeded", 2 more]` - `"pending"` - `"running"` - `"succeeded"` - `"failed"` - `"stopped"` - `stopped_at: Optional[datetime]` - `workspace_id: str` Workspace ID - `idempotency_key: Optional[str]` Client-provided idempotency key ### Example ```python import os from boltz_api import Boltz client = Boltz( api_key=os.environ.get("BOLTZ_API_KEY"), # This is the default and can be omitted ) response = client.protein.library_screen.start( 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], } }, "structure": { "type": "url", "url": "https://example.com", }, "type": "structure_template", }, ) print(response.id) ``` ## List `protein.library_screen.list(LibraryScreenListParams**kwargs) -> SyncCursorPage[LibraryScreenListResponse]` **get** `/compute/v1/protein/library-screen` List protein library screens, optionally filtered by workspace ### Parameters - `after_id: Optional[str]` Return results after this ID - `before_id: Optional[str]` Return results before this ID - `limit: Optional[int]` Max items to return. Defaults to 100. - `workspace_id: Optional[str]` 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 - `class LibraryScreenListResponse: …` Summary of a protein library screening engine run (excludes input) - `id: str` Unique ProteinLibraryScreenSummary identifier - `completed_at: Optional[datetime]` - `created_at: datetime` - `data_deleted_at: Optional[datetime]` When the input, output, and result data was permanently deleted. Null if data has not been deleted. - `engine: Literal["boltz-protein-screen"]` Engine used for protein library screen - `"boltz-protein-screen"` - `engine_version: str` Engine version used for protein library screen - `error: Optional[Error]` - `code: str` Machine-readable error code - `message: str` Human-readable error message - `details: Optional[object]` Additional field-level error details keyed by input path, when available. - `livemode: bool` Whether this resource was created with a live API key. - `progress: Optional[Progress]` - `num_proteins_failed: int` Number of accepted proteins that reached terminal failure during screening. - `num_proteins_screened: int` Number of accepted proteins that produced usable screening results. - `total_proteins_to_screen: int` Total number of proteins accepted into the screening run. - `latest_result_id: Optional[str]` ID of the latest result - `started_at: Optional[datetime]` - `status: Literal["pending", "running", "succeeded", 2 more]` - `"pending"` - `"running"` - `"succeeded"` - `"failed"` - `"stopped"` - `stopped_at: Optional[datetime]` - `workspace_id: str` Workspace ID - `idempotency_key: Optional[str]` Client-provided idempotency key ### Example ```python import os from boltz_api import Boltz client = Boltz( api_key=os.environ.get("BOLTZ_API_KEY"), # This is the default and can be omitted ) page = client.protein.library_screen.list() page = page.data[0] print(page.id) ``` ## Retrieve `protein.library_screen.retrieve(strid, LibraryScreenRetrieveParams**kwargs) -> LibraryScreenRetrieveResponse` **get** `/compute/v1/protein/library-screen/{id}` Retrieve a library screen by ID, including progress and status ### Parameters - `id: str` - `workspace_id: Optional[str]` Workspace ID. Only used with admin API keys. Ignored (or validated) for workspace-scoped keys. ### Returns - `class LibraryScreenRetrieveResponse: …` A protein library screening engine run - `id: str` Unique ProteinLibraryScreen identifier - `completed_at: Optional[datetime]` - `created_at: datetime` - `data_deleted_at: Optional[datetime]` When the input, output, and result data was permanently deleted. Null if data has not been deleted. - `engine: Literal["boltz-protein-screen"]` Engine used for protein library screen - `"boltz-protein-screen"` - `engine_version: str` Engine version used for protein library screen - `error: Optional[Error]` - `code: str` Machine-readable error code - `message: str` Human-readable error message - `details: Optional[object]` Additional field-level error details keyed by input path, when available. - `input: Optional[Input]` Pipeline input (null if data deleted) - `proteins: InputProteins` - `url: str` URL to download the file - `url_expires_at: datetime` When the presigned URL expires - `target: InputTarget` Target specification (structure template or template-free) - `class InputTargetStructureTemplateTargetResponse: …` Target defined by an uploaded 3D structure (CIF or PDB file). Only chains included in chain_selection are used. - `chain_selection: Dict[str, InputTargetStructureTemplateTargetResponseChainSelection]` 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. - `class InputTargetStructureTemplateTargetResponseChainSelectionStructureTemplateTargetPolymerChainSpec: …` Per-chain specification for a polymer (protein/RNA/DNA) chain in a structure template target. - `chain_type: Literal["polymer"]` - `"polymer"` - `crop_residues: Union[List[int], Literal["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. - `List[int]` 0-indexed residue indices to keep - `Literal["all"]` - `"all"` - `epitope_residues: Optional[List[int]]` 0-indexed residue indices where binder contact is desired (the epitope). All indices must be present in crop_residues. - `flexible_residues: Optional[List[int]]` 0-indexed residue indices allowed to move during design (e.g. flexible loop regions). All indices must be present in crop_residues. - `class InputTargetStructureTemplateTargetResponseChainSelectionStructureTemplateTargetLigandChainSpec: …` Per-chain specification for a ligand chain in a structure template target. The full ligand is always included. - `chain_type: Literal["ligand"]` - `"ligand"` - `structure: InputTargetStructureTemplateTargetResponseStructure` - `url: str` URL to download the file - `url_expires_at: datetime` When the presigned URL expires - `type: Literal["structure_template"]` - `"structure_template"` - `class InputTargetNoTemplateTargetResponse: …` Target defined by sequences only, without a 3D structure template - `entities: List[InputTargetNoTemplateTargetResponseEntity]` Entities (proteins, RNA, DNA, ligands) defining the target complex. - `class InputTargetNoTemplateTargetResponseEntityProteinEntityResponse: …` - `chain_ids: List[str]` Chain IDs for this entity - `type: Literal["protein"]` - `"protein"` - `value: str` Amino acid sequence (one-letter codes) - `cyclic: Optional[bool]` Whether the sequence is cyclic - `modifications: Optional[List[InputTargetNoTemplateTargetResponseEntityProteinEntityResponseModification]]` Post-translational modifications. Optional; defaults to an empty list when omitted. - `class InputTargetNoTemplateTargetResponseEntityProteinEntityResponseModificationCcdModificationResponse: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["ccd"]` - `"ccd"` - `value: str` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `class InputTargetNoTemplateTargetResponseEntityProteinEntityResponseModificationSmilesModificationResponse: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["smiles"]` - `"smiles"` - `value: str` SMILES string for the modification - `class InputTargetNoTemplateTargetResponseEntityRnaEntityResponse: …` - `chain_ids: List[str]` Chain IDs for this entity - `type: Literal["rna"]` - `"rna"` - `value: str` RNA nucleotide sequence (A, C, G, U, N) - `cyclic: Optional[bool]` Whether the sequence is cyclic - `modifications: Optional[List[InputTargetNoTemplateTargetResponseEntityRnaEntityResponseModification]]` Chemical modifications. Optional; defaults to an empty list when omitted. - `class InputTargetNoTemplateTargetResponseEntityRnaEntityResponseModificationCcdModificationResponse: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["ccd"]` - `"ccd"` - `value: str` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `class InputTargetNoTemplateTargetResponseEntityRnaEntityResponseModificationSmilesModificationResponse: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["smiles"]` - `"smiles"` - `value: str` SMILES string for the modification - `class InputTargetNoTemplateTargetResponseEntityDnaEntityResponse: …` - `chain_ids: List[str]` Chain IDs for this entity - `type: Literal["dna"]` - `"dna"` - `value: str` DNA nucleotide sequence (A, C, G, T, N) - `cyclic: Optional[bool]` Whether the sequence is cyclic - `modifications: Optional[List[InputTargetNoTemplateTargetResponseEntityDnaEntityResponseModification]]` Chemical modifications. Optional; defaults to an empty list when omitted. - `class InputTargetNoTemplateTargetResponseEntityDnaEntityResponseModificationCcdModificationResponse: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["ccd"]` - `"ccd"` - `value: str` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `class InputTargetNoTemplateTargetResponseEntityDnaEntityResponseModificationSmilesModificationResponse: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["smiles"]` - `"smiles"` - `value: str` SMILES string for the modification - `class InputTargetNoTemplateTargetResponseEntityLigandCcdEntityResponse: …` - `chain_ids: List[str]` Chain IDs for this ligand - `type: Literal["ligand_ccd"]` - `"ligand_ccd"` - `value: str` CCD code (e.g., ATP, ADP) - `class InputTargetNoTemplateTargetResponseEntityLigandSmilesEntityResponse: …` - `chain_ids: List[str]` Chain IDs for this ligand - `type: Literal["ligand_smiles"]` - `"ligand_smiles"` - `value: str` SMILES string representing the ligand - `type: Literal["no_template"]` - `"no_template"` - `bonds: Optional[List[InputTargetNoTemplateTargetResponseBond]]` Covalent bond constraints between atoms in the target complex. Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `atom1: InputTargetNoTemplateTargetResponseBondAtom1` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `class InputTargetNoTemplateTargetResponseBondAtom1LigandAtomResponse: …` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `atom_name: str` Standardized atom name (verifiable in CIF file on RCSB). Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead. - `chain_id: str` Chain ID containing the atom - `type: Literal["ligand_atom"]` - `"ligand_atom"` - `class InputTargetNoTemplateTargetResponseBondAtom1PolymerAtomResponse: …` - `atom_name: str` Standardized atom name (verifiable in CIF file on RCSB) - `chain_id: str` Chain ID containing the atom - `residue_index: int` 0-based residue index - `type: Literal["polymer_atom"]` - `"polymer_atom"` - `atom2: InputTargetNoTemplateTargetResponseBondAtom2` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `class InputTargetNoTemplateTargetResponseBondAtom2LigandAtomResponse: …` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `atom_name: str` Standardized atom name (verifiable in CIF file on RCSB). Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead. - `chain_id: str` Chain ID containing the atom - `type: Literal["ligand_atom"]` - `"ligand_atom"` - `class InputTargetNoTemplateTargetResponseBondAtom2PolymerAtomResponse: …` - `atom_name: str` Standardized atom name (verifiable in CIF file on RCSB) - `chain_id: str` Chain ID containing the atom - `residue_index: int` 0-based residue index - `type: Literal["polymer_atom"]` - `"polymer_atom"` - `constraints: Optional[List[InputTargetNoTemplateTargetResponseConstraint]]` Structural constraints (pocket and contact). Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `class InputTargetNoTemplateTargetResponseConstraintPocketConstraintResponse: …` Constrains the binder to interact with specific pocket residues on the target. - `binder_chain_id: str` Chain ID of the binder molecule - `contact_residues: Dict[str, List[int]]` Binding pocket residues keyed by chain ID. Each key is a chain ID (e.g. "A") and the value is an array of 0-indexed residue indices that define the pocket on that chain. - `max_distance_angstrom: float` Maximum allowed distance in Angstroms between binder and pocket residues. Typical range: 4-8 A. - `type: Literal["pocket"]` - `"pocket"` - `force: Optional[bool]` Whether to force the constraint - `class InputTargetNoTemplateTargetResponseConstraintContactConstraintResponse: …` Contact constraint between two tokens. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `max_distance_angstrom: float` Maximum distance in Angstroms - `token1: InputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken1` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `class InputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken1PolymerContactTokenResponse: …` - `chain_id: str` Chain ID - `residue_index: int` 0-based residue index - `type: Literal["polymer_contact"]` - `"polymer_contact"` - `class InputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken1LigandContactTokenResponse: …` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `atom_name: str` Atom name. Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead. - `chain_id: str` Chain ID - `type: Literal["ligand_contact"]` - `"ligand_contact"` - `token2: InputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken2` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `class InputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken2PolymerContactTokenResponse: …` - `chain_id: str` Chain ID - `residue_index: int` 0-based residue index - `type: Literal["polymer_contact"]` - `"polymer_contact"` - `class InputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken2LigandContactTokenResponse: …` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `atom_name: str` Atom name. Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead. - `chain_id: str` Chain ID - `type: Literal["ligand_contact"]` - `"ligand_contact"` - `type: Literal["contact"]` - `"contact"` - `force: Optional[bool]` Whether to force the constraint - `epitope_ligand_chains: Optional[List[str]]` 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[Dict[str, List[int]]]` 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: bool` Whether this resource was created with a live API key. - `progress: Optional[Progress]` - `num_proteins_failed: int` Number of accepted proteins that reached terminal failure during screening. - `num_proteins_screened: int` Number of accepted proteins that produced usable screening results. - `total_proteins_to_screen: int` Total number of proteins accepted into the screening run. - `latest_result_id: Optional[str]` ID of the latest result - `started_at: Optional[datetime]` - `status: Literal["pending", "running", "succeeded", 2 more]` - `"pending"` - `"running"` - `"succeeded"` - `"failed"` - `"stopped"` - `stopped_at: Optional[datetime]` - `workspace_id: str` Workspace ID - `idempotency_key: Optional[str]` Client-provided idempotency key ### Example ```python import os from boltz_api import Boltz client = Boltz( api_key=os.environ.get("BOLTZ_API_KEY"), # This is the default and can be omitted ) library_screen = client.protein.library_screen.retrieve( id="id", ) print(library_screen.id) ``` ## List Results `protein.library_screen.list_results(strid, LibraryScreenListResultsParams**kwargs) -> SyncCursorPage[LibraryScreenListResultsResponse]` **get** `/compute/v1/protein/library-screen/{id}/results` Retrieve paginated results from a protein library screen ### Parameters - `id: str` - `after_id: Optional[str]` Return results after this ID - `before_id: Optional[str]` Return results before this ID - `limit: Optional[int]` Max results to return. Defaults to 100. - `workspace_id: Optional[str]` Workspace ID. Only used with admin API keys. Ignored (or validated) for workspace-scoped keys. ### Returns - `class LibraryScreenListResultsResponse: …` Result for a single screened protein - `id: str` Unique result ID - `artifacts: Artifacts` - `archive: ArtifactsArchive` - `url: str` URL to download the file - `url_expires_at: datetime` When the presigned URL expires - `structure: ArtifactsStructure` - `url: str` URL to download the file - `url_expires_at: datetime` When the presigned URL expires - `created_at: datetime` - `entities: List[Entity]` Entities of the screened complex. Includes both screened and fixed entities from the input. - `class EntityProteinEntity: …` - `chain_ids: List[str]` Chain IDs for this entity - `type: Literal["protein"]` - `"protein"` - `value: str` Amino acid sequence (one-letter codes) - `cyclic: Optional[bool]` Whether the sequence is cyclic - `modifications: Optional[List[EntityProteinEntityModification]]` Post-translational modifications. Optional; defaults to an empty list when omitted. - `class EntityProteinEntityModificationCcdModification: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["ccd"]` - `"ccd"` - `value: str` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `class EntityProteinEntityModificationSmilesModification: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["smiles"]` - `"smiles"` - `value: str` SMILES string for the modification - `class EntityRnaEntity: …` - `chain_ids: List[str]` Chain IDs for this entity - `type: Literal["rna"]` - `"rna"` - `value: str` RNA nucleotide sequence (A, C, G, U, N) - `cyclic: Optional[bool]` Whether the sequence is cyclic - `modifications: Optional[List[EntityRnaEntityModification]]` Chemical modifications. Optional; defaults to an empty list when omitted. - `class EntityRnaEntityModificationCcdModification: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["ccd"]` - `"ccd"` - `value: str` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `class EntityRnaEntityModificationSmilesModification: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["smiles"]` - `"smiles"` - `value: str` SMILES string for the modification - `class EntityDnaEntity: …` - `chain_ids: List[str]` Chain IDs for this entity - `type: Literal["dna"]` - `"dna"` - `value: str` DNA nucleotide sequence (A, C, G, T, N) - `cyclic: Optional[bool]` Whether the sequence is cyclic - `modifications: Optional[List[EntityDnaEntityModification]]` Chemical modifications. Optional; defaults to an empty list when omitted. - `class EntityDnaEntityModificationCcdModification: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["ccd"]` - `"ccd"` - `value: str` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `class EntityDnaEntityModificationSmilesModification: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["smiles"]` - `"smiles"` - `value: str` SMILES string for the modification - `class EntityLigandCcdEntity: …` - `chain_ids: List[str]` Chain IDs for this ligand - `type: Literal["ligand_ccd"]` - `"ligand_ccd"` - `value: str` CCD code (e.g., ATP, ADP) - `class EntityLigandSmilesEntity: …` - `chain_ids: List[str]` Chain IDs for this ligand - `type: Literal["ligand_smiles"]` - `"ligand_smiles"` - `value: str` SMILES string representing the ligand - `metrics: Metrics` Structural and binding quality metrics for a screened protein - `binding_confidence: float` Confidence that the protein binds the target (0-1). Primary metric for hit discovery. - `helix_fraction: float` Fraction of the sequence forming alpha helices (0-1). - `iptm: float` Interface predicted TM score (0-1). Confidence in the protein-protein interface. - `loop_fraction: float` Fraction of the sequence in coil/loop regions (0-1). - `min_interaction_pae: float` Minimum predicted aligned error at the interface (Angstroms). Lower values indicate higher confidence. - `sheet_fraction: float` Fraction of the sequence forming beta sheets (0-1). - `structure_confidence: float` Confidence in the predicted 3D structure (0-1). - `external_id: Optional[str]` Client-provided identifier for this protein, if provided - `warnings: Optional[List[Warning]]` Warnings about potential quality issues with this result. - `code: str` Machine-readable warning code (e.g. "low_confidence", "unusual_geometry") - `message: str` Human-readable description of the warning ### Example ```python import os from boltz_api import Boltz client = Boltz( api_key=os.environ.get("BOLTZ_API_KEY"), # This is the default and can be omitted ) page = client.protein.library_screen.list_results( id="id", ) page = page.data[0] print(page.id) ``` ## Stop `protein.library_screen.stop(strid) -> LibraryScreenStopResponse` **post** `/compute/v1/protein/library-screen/{id}/stop` Stop an in-progress protein library screen early ### Parameters - `id: str` ### Returns - `class LibraryScreenStopResponse: …` A protein library screening engine run - `id: str` Unique ProteinLibraryScreen identifier - `completed_at: Optional[datetime]` - `created_at: datetime` - `data_deleted_at: Optional[datetime]` When the input, output, and result data was permanently deleted. Null if data has not been deleted. - `engine: Literal["boltz-protein-screen"]` Engine used for protein library screen - `"boltz-protein-screen"` - `engine_version: str` Engine version used for protein library screen - `error: Optional[Error]` - `code: str` Machine-readable error code - `message: str` Human-readable error message - `details: Optional[object]` Additional field-level error details keyed by input path, when available. - `input: Optional[Input]` Pipeline input (null if data deleted) - `proteins: InputProteins` - `url: str` URL to download the file - `url_expires_at: datetime` When the presigned URL expires - `target: InputTarget` Target specification (structure template or template-free) - `class InputTargetStructureTemplateTargetResponse: …` Target defined by an uploaded 3D structure (CIF or PDB file). Only chains included in chain_selection are used. - `chain_selection: Dict[str, InputTargetStructureTemplateTargetResponseChainSelection]` 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. - `class InputTargetStructureTemplateTargetResponseChainSelectionStructureTemplateTargetPolymerChainSpec: …` Per-chain specification for a polymer (protein/RNA/DNA) chain in a structure template target. - `chain_type: Literal["polymer"]` - `"polymer"` - `crop_residues: Union[List[int], Literal["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. - `List[int]` 0-indexed residue indices to keep - `Literal["all"]` - `"all"` - `epitope_residues: Optional[List[int]]` 0-indexed residue indices where binder contact is desired (the epitope). All indices must be present in crop_residues. - `flexible_residues: Optional[List[int]]` 0-indexed residue indices allowed to move during design (e.g. flexible loop regions). All indices must be present in crop_residues. - `class InputTargetStructureTemplateTargetResponseChainSelectionStructureTemplateTargetLigandChainSpec: …` Per-chain specification for a ligand chain in a structure template target. The full ligand is always included. - `chain_type: Literal["ligand"]` - `"ligand"` - `structure: InputTargetStructureTemplateTargetResponseStructure` - `url: str` URL to download the file - `url_expires_at: datetime` When the presigned URL expires - `type: Literal["structure_template"]` - `"structure_template"` - `class InputTargetNoTemplateTargetResponse: …` Target defined by sequences only, without a 3D structure template - `entities: List[InputTargetNoTemplateTargetResponseEntity]` Entities (proteins, RNA, DNA, ligands) defining the target complex. - `class InputTargetNoTemplateTargetResponseEntityProteinEntityResponse: …` - `chain_ids: List[str]` Chain IDs for this entity - `type: Literal["protein"]` - `"protein"` - `value: str` Amino acid sequence (one-letter codes) - `cyclic: Optional[bool]` Whether the sequence is cyclic - `modifications: Optional[List[InputTargetNoTemplateTargetResponseEntityProteinEntityResponseModification]]` Post-translational modifications. Optional; defaults to an empty list when omitted. - `class InputTargetNoTemplateTargetResponseEntityProteinEntityResponseModificationCcdModificationResponse: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["ccd"]` - `"ccd"` - `value: str` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `class InputTargetNoTemplateTargetResponseEntityProteinEntityResponseModificationSmilesModificationResponse: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["smiles"]` - `"smiles"` - `value: str` SMILES string for the modification - `class InputTargetNoTemplateTargetResponseEntityRnaEntityResponse: …` - `chain_ids: List[str]` Chain IDs for this entity - `type: Literal["rna"]` - `"rna"` - `value: str` RNA nucleotide sequence (A, C, G, U, N) - `cyclic: Optional[bool]` Whether the sequence is cyclic - `modifications: Optional[List[InputTargetNoTemplateTargetResponseEntityRnaEntityResponseModification]]` Chemical modifications. Optional; defaults to an empty list when omitted. - `class InputTargetNoTemplateTargetResponseEntityRnaEntityResponseModificationCcdModificationResponse: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["ccd"]` - `"ccd"` - `value: str` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `class InputTargetNoTemplateTargetResponseEntityRnaEntityResponseModificationSmilesModificationResponse: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["smiles"]` - `"smiles"` - `value: str` SMILES string for the modification - `class InputTargetNoTemplateTargetResponseEntityDnaEntityResponse: …` - `chain_ids: List[str]` Chain IDs for this entity - `type: Literal["dna"]` - `"dna"` - `value: str` DNA nucleotide sequence (A, C, G, T, N) - `cyclic: Optional[bool]` Whether the sequence is cyclic - `modifications: Optional[List[InputTargetNoTemplateTargetResponseEntityDnaEntityResponseModification]]` Chemical modifications. Optional; defaults to an empty list when omitted. - `class InputTargetNoTemplateTargetResponseEntityDnaEntityResponseModificationCcdModificationResponse: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["ccd"]` - `"ccd"` - `value: str` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `class InputTargetNoTemplateTargetResponseEntityDnaEntityResponseModificationSmilesModificationResponse: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["smiles"]` - `"smiles"` - `value: str` SMILES string for the modification - `class InputTargetNoTemplateTargetResponseEntityLigandCcdEntityResponse: …` - `chain_ids: List[str]` Chain IDs for this ligand - `type: Literal["ligand_ccd"]` - `"ligand_ccd"` - `value: str` CCD code (e.g., ATP, ADP) - `class InputTargetNoTemplateTargetResponseEntityLigandSmilesEntityResponse: …` - `chain_ids: List[str]` Chain IDs for this ligand - `type: Literal["ligand_smiles"]` - `"ligand_smiles"` - `value: str` SMILES string representing the ligand - `type: Literal["no_template"]` - `"no_template"` - `bonds: Optional[List[InputTargetNoTemplateTargetResponseBond]]` Covalent bond constraints between atoms in the target complex. Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `atom1: InputTargetNoTemplateTargetResponseBondAtom1` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `class InputTargetNoTemplateTargetResponseBondAtom1LigandAtomResponse: …` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `atom_name: str` Standardized atom name (verifiable in CIF file on RCSB). Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead. - `chain_id: str` Chain ID containing the atom - `type: Literal["ligand_atom"]` - `"ligand_atom"` - `class InputTargetNoTemplateTargetResponseBondAtom1PolymerAtomResponse: …` - `atom_name: str` Standardized atom name (verifiable in CIF file on RCSB) - `chain_id: str` Chain ID containing the atom - `residue_index: int` 0-based residue index - `type: Literal["polymer_atom"]` - `"polymer_atom"` - `atom2: InputTargetNoTemplateTargetResponseBondAtom2` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `class InputTargetNoTemplateTargetResponseBondAtom2LigandAtomResponse: …` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `atom_name: str` Standardized atom name (verifiable in CIF file on RCSB). Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead. - `chain_id: str` Chain ID containing the atom - `type: Literal["ligand_atom"]` - `"ligand_atom"` - `class InputTargetNoTemplateTargetResponseBondAtom2PolymerAtomResponse: …` - `atom_name: str` Standardized atom name (verifiable in CIF file on RCSB) - `chain_id: str` Chain ID containing the atom - `residue_index: int` 0-based residue index - `type: Literal["polymer_atom"]` - `"polymer_atom"` - `constraints: Optional[List[InputTargetNoTemplateTargetResponseConstraint]]` Structural constraints (pocket and contact). Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `class InputTargetNoTemplateTargetResponseConstraintPocketConstraintResponse: …` Constrains the binder to interact with specific pocket residues on the target. - `binder_chain_id: str` Chain ID of the binder molecule - `contact_residues: Dict[str, List[int]]` Binding pocket residues keyed by chain ID. Each key is a chain ID (e.g. "A") and the value is an array of 0-indexed residue indices that define the pocket on that chain. - `max_distance_angstrom: float` Maximum allowed distance in Angstroms between binder and pocket residues. Typical range: 4-8 A. - `type: Literal["pocket"]` - `"pocket"` - `force: Optional[bool]` Whether to force the constraint - `class InputTargetNoTemplateTargetResponseConstraintContactConstraintResponse: …` Contact constraint between two tokens. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `max_distance_angstrom: float` Maximum distance in Angstroms - `token1: InputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken1` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `class InputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken1PolymerContactTokenResponse: …` - `chain_id: str` Chain ID - `residue_index: int` 0-based residue index - `type: Literal["polymer_contact"]` - `"polymer_contact"` - `class InputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken1LigandContactTokenResponse: …` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `atom_name: str` Atom name. Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead. - `chain_id: str` Chain ID - `type: Literal["ligand_contact"]` - `"ligand_contact"` - `token2: InputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken2` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `class InputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken2PolymerContactTokenResponse: …` - `chain_id: str` Chain ID - `residue_index: int` 0-based residue index - `type: Literal["polymer_contact"]` - `"polymer_contact"` - `class InputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken2LigandContactTokenResponse: …` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `atom_name: str` Atom name. Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead. - `chain_id: str` Chain ID - `type: Literal["ligand_contact"]` - `"ligand_contact"` - `type: Literal["contact"]` - `"contact"` - `force: Optional[bool]` Whether to force the constraint - `epitope_ligand_chains: Optional[List[str]]` 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[Dict[str, List[int]]]` 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: bool` Whether this resource was created with a live API key. - `progress: Optional[Progress]` - `num_proteins_failed: int` Number of accepted proteins that reached terminal failure during screening. - `num_proteins_screened: int` Number of accepted proteins that produced usable screening results. - `total_proteins_to_screen: int` Total number of proteins accepted into the screening run. - `latest_result_id: Optional[str]` ID of the latest result - `started_at: Optional[datetime]` - `status: Literal["pending", "running", "succeeded", 2 more]` - `"pending"` - `"running"` - `"succeeded"` - `"failed"` - `"stopped"` - `stopped_at: Optional[datetime]` - `workspace_id: str` Workspace ID - `idempotency_key: Optional[str]` Client-provided idempotency key ### Example ```python import os from boltz_api import Boltz client = Boltz( api_key=os.environ.get("BOLTZ_API_KEY"), # This is the default and can be omitted ) response = client.protein.library_screen.stop( "id", ) print(response.id) ``` ## Delete Data `protein.library_screen.delete_data(strid) -> LibraryScreenDeleteDataResponse` **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. ### Parameters - `id: str` ### Returns - `class LibraryScreenDeleteDataResponse: …` - `id: str` ID of the resource whose data was deleted - `data_deleted: Literal[true]` - `true` - `data_deleted_at: datetime` When the data was deleted ### Example ```python import os from boltz_api import Boltz client = Boltz( api_key=os.environ.get("BOLTZ_API_KEY"), # This is the default and can be omitted ) response = client.protein.library_screen.delete_data( "id", ) print(response.id) ``` ## Estimate Cost `protein.library_screen.estimate_cost(LibraryScreenEstimateCostParams**kwargs) -> LibraryScreenEstimateCostResponse` **post** `/compute/v1/protein/library-screen/estimate-cost` Estimate the cost of a protein library screen without creating any resource or consuming GPU. ### Parameters - `proteins: Iterable[Protein]` List of protein entries to screen. - `entities: Iterable[ProteinEntity]` Entities that make up this protein complex - `class ProteinEntityProteinEntity: …` - `chain_ids: SequenceNotStr[str]` Chain IDs for this entity - `type: Literal["protein"]` - `"protein"` - `value: str` Amino acid sequence (one-letter codes) - `cyclic: Optional[bool]` Whether the sequence is cyclic - `modifications: Optional[Iterable[ProteinEntityProteinEntityModification]]` Post-translational modifications. Optional; defaults to an empty list when omitted. - `class ProteinEntityProteinEntityModificationCcdModification: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["ccd"]` - `"ccd"` - `value: str` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `class ProteinEntityProteinEntityModificationSmilesModification: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["smiles"]` - `"smiles"` - `value: str` SMILES string for the modification - `class ProteinEntityRnaEntity: …` - `chain_ids: SequenceNotStr[str]` Chain IDs for this entity - `type: Literal["rna"]` - `"rna"` - `value: str` RNA nucleotide sequence (A, C, G, U, N) - `cyclic: Optional[bool]` Whether the sequence is cyclic - `modifications: Optional[Iterable[ProteinEntityRnaEntityModification]]` Chemical modifications. Optional; defaults to an empty list when omitted. - `class ProteinEntityRnaEntityModificationCcdModification: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["ccd"]` - `"ccd"` - `value: str` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `class ProteinEntityRnaEntityModificationSmilesModification: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["smiles"]` - `"smiles"` - `value: str` SMILES string for the modification - `class ProteinEntityDnaEntity: …` - `chain_ids: SequenceNotStr[str]` Chain IDs for this entity - `type: Literal["dna"]` - `"dna"` - `value: str` DNA nucleotide sequence (A, C, G, T, N) - `cyclic: Optional[bool]` Whether the sequence is cyclic - `modifications: Optional[Iterable[ProteinEntityDnaEntityModification]]` Chemical modifications. Optional; defaults to an empty list when omitted. - `class ProteinEntityDnaEntityModificationCcdModification: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["ccd"]` - `"ccd"` - `value: str` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `class ProteinEntityDnaEntityModificationSmilesModification: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["smiles"]` - `"smiles"` - `value: str` SMILES string for the modification - `class ProteinEntityLigandCcdEntity: …` - `chain_ids: SequenceNotStr[str]` Chain IDs for this ligand - `type: Literal["ligand_ccd"]` - `"ligand_ccd"` - `value: str` CCD code (e.g., ATP, ADP) - `class ProteinEntityLigandSmilesEntity: …` - `chain_ids: SequenceNotStr[str]` Chain IDs for this ligand - `type: Literal["ligand_smiles"]` - `"ligand_smiles"` - `value: str` SMILES string representing the ligand - `id: Optional[str]` Optional client-provided identifier for this entry - `target: Target` Target specification (structure template or template-free) - `class TargetStructureTemplateTarget: …` Target defined by an uploaded 3D structure (CIF or PDB file). Only chains included in chain_selection are used. - `chain_selection: Dict[str, TargetStructureTemplateTargetChainSelection]` 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. - `class TargetStructureTemplateTargetChainSelectionStructureTemplateTargetPolymerChainSpec: …` Per-chain specification for a polymer (protein/RNA/DNA) chain in a structure template target. - `chain_type: Literal["polymer"]` - `"polymer"` - `crop_residues: Union[Iterable[int], Literal["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. - `Iterable[int]` 0-indexed residue indices to keep - `Literal["all"]` - `"all"` - `epitope_residues: Optional[Iterable[int]]` 0-indexed residue indices where binder contact is desired (the epitope). All indices must be present in crop_residues. - `flexible_residues: Optional[Iterable[int]]` 0-indexed residue indices allowed to move during design (e.g. flexible loop regions). All indices must be present in crop_residues. - `class TargetStructureTemplateTargetChainSelectionStructureTemplateTargetLigandChainSpec: …` Per-chain specification for a ligand chain in a structure template target. The full ligand is always included. - `chain_type: Literal["ligand"]` - `"ligand"` - `structure: TargetStructureTemplateTargetStructure` How to provide a CIF structure file. URLs are auto-detected; base64 uploads must use chemical/x-cif media type. - `class TargetStructureTemplateTargetStructureURLSource: …` - `type: Literal["url"]` - `"url"` - `url: str` - `class TargetStructureTemplateTargetStructureCifBase64Source: …` - `data: str` Base64-encoded CIF file contents - `media_type: Literal["chemical/x-cif"]` Must be chemical/x-cif for CIF files - `"chemical/x-cif"` - `type: Literal["base64"]` - `"base64"` - `type: Literal["structure_template"]` - `"structure_template"` - `class TargetNoTemplateTarget: …` Target defined by sequences only, without a 3D structure template - `entities: Iterable[TargetNoTemplateTargetEntity]` Entities (proteins, RNA, DNA, ligands) defining the target complex. - `class TargetNoTemplateTargetEntityProteinEntity: …` - `chain_ids: SequenceNotStr[str]` Chain IDs for this entity - `type: Literal["protein"]` - `"protein"` - `value: str` Amino acid sequence (one-letter codes) - `cyclic: Optional[bool]` Whether the sequence is cyclic - `modifications: Optional[Iterable[TargetNoTemplateTargetEntityProteinEntityModification]]` Post-translational modifications. Optional; defaults to an empty list when omitted. - `class TargetNoTemplateTargetEntityProteinEntityModificationCcdModification: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["ccd"]` - `"ccd"` - `value: str` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `class TargetNoTemplateTargetEntityProteinEntityModificationSmilesModification: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["smiles"]` - `"smiles"` - `value: str` SMILES string for the modification - `class TargetNoTemplateTargetEntityRnaEntity: …` - `chain_ids: SequenceNotStr[str]` Chain IDs for this entity - `type: Literal["rna"]` - `"rna"` - `value: str` RNA nucleotide sequence (A, C, G, U, N) - `cyclic: Optional[bool]` Whether the sequence is cyclic - `modifications: Optional[Iterable[TargetNoTemplateTargetEntityRnaEntityModification]]` Chemical modifications. Optional; defaults to an empty list when omitted. - `class TargetNoTemplateTargetEntityRnaEntityModificationCcdModification: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["ccd"]` - `"ccd"` - `value: str` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `class TargetNoTemplateTargetEntityRnaEntityModificationSmilesModification: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["smiles"]` - `"smiles"` - `value: str` SMILES string for the modification - `class TargetNoTemplateTargetEntityDnaEntity: …` - `chain_ids: SequenceNotStr[str]` Chain IDs for this entity - `type: Literal["dna"]` - `"dna"` - `value: str` DNA nucleotide sequence (A, C, G, T, N) - `cyclic: Optional[bool]` Whether the sequence is cyclic - `modifications: Optional[Iterable[TargetNoTemplateTargetEntityDnaEntityModification]]` Chemical modifications. Optional; defaults to an empty list when omitted. - `class TargetNoTemplateTargetEntityDnaEntityModificationCcdModification: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["ccd"]` - `"ccd"` - `value: str` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `class TargetNoTemplateTargetEntityDnaEntityModificationSmilesModification: …` - `residue_index: int` 0-based index of the residue to modify - `type: Literal["smiles"]` - `"smiles"` - `value: str` SMILES string for the modification - `class TargetNoTemplateTargetEntityLigandCcdEntity: …` - `chain_ids: SequenceNotStr[str]` Chain IDs for this ligand - `type: Literal["ligand_ccd"]` - `"ligand_ccd"` - `value: str` CCD code (e.g., ATP, ADP) - `class TargetNoTemplateTargetEntityLigandSmilesEntity: …` - `chain_ids: SequenceNotStr[str]` Chain IDs for this ligand - `type: Literal["ligand_smiles"]` - `"ligand_smiles"` - `value: str` SMILES string representing the ligand - `type: Literal["no_template"]` - `"no_template"` - `bonds: Optional[Iterable[TargetNoTemplateTargetBond]]` Covalent bond constraints between atoms in the target complex. Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `atom1: TargetNoTemplateTargetBondAtom1` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `class TargetNoTemplateTargetBondAtom1LigandAtom: …` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `atom_name: str` Standardized atom name (verifiable in CIF file on RCSB). Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead. - `chain_id: str` Chain ID containing the atom - `type: Literal["ligand_atom"]` - `"ligand_atom"` - `class TargetNoTemplateTargetBondAtom1PolymerAtom: …` - `atom_name: str` Standardized atom name (verifiable in CIF file on RCSB) - `chain_id: str` Chain ID containing the atom - `residue_index: int` 0-based residue index - `type: Literal["polymer_atom"]` - `"polymer_atom"` - `atom2: TargetNoTemplateTargetBondAtom2` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `class TargetNoTemplateTargetBondAtom2LigandAtom: …` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `atom_name: str` Standardized atom name (verifiable in CIF file on RCSB). Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead. - `chain_id: str` Chain ID containing the atom - `type: Literal["ligand_atom"]` - `"ligand_atom"` - `class TargetNoTemplateTargetBondAtom2PolymerAtom: …` - `atom_name: str` Standardized atom name (verifiable in CIF file on RCSB) - `chain_id: str` Chain ID containing the atom - `residue_index: int` 0-based residue index - `type: Literal["polymer_atom"]` - `"polymer_atom"` - `constraints: Optional[Iterable[TargetNoTemplateTargetConstraint]]` Structural constraints (pocket and contact). Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `class TargetNoTemplateTargetConstraintPocketConstraint: …` Constrains the binder to interact with specific pocket residues on the target. - `binder_chain_id: str` Chain ID of the binder molecule - `contact_residues: Dict[str, Iterable[int]]` Binding pocket residues keyed by chain ID. Each key is a chain ID (e.g. "A") and the value is an array of 0-indexed residue indices that define the pocket on that chain. - `max_distance_angstrom: float` Maximum allowed distance in Angstroms between binder and pocket residues. Typical range: 4-8 A. - `type: Literal["pocket"]` - `"pocket"` - `force: Optional[bool]` Whether to force the constraint - `class TargetNoTemplateTargetConstraintContactConstraint: …` Contact constraint between two tokens. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `max_distance_angstrom: float` Maximum distance in Angstroms - `token1: TargetNoTemplateTargetConstraintContactConstraintToken1` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `class TargetNoTemplateTargetConstraintContactConstraintToken1PolymerContactToken: …` - `chain_id: str` Chain ID - `residue_index: int` 0-based residue index - `type: Literal["polymer_contact"]` - `"polymer_contact"` - `class TargetNoTemplateTargetConstraintContactConstraintToken1LigandContactToken: …` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `atom_name: str` Atom name. Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead. - `chain_id: str` Chain ID - `type: Literal["ligand_contact"]` - `"ligand_contact"` - `token2: TargetNoTemplateTargetConstraintContactConstraintToken2` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `class TargetNoTemplateTargetConstraintContactConstraintToken2PolymerContactToken: …` - `chain_id: str` Chain ID - `residue_index: int` 0-based residue index - `type: Literal["polymer_contact"]` - `"polymer_contact"` - `class TargetNoTemplateTargetConstraintContactConstraintToken2LigandContactToken: …` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `atom_name: str` Atom name. Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead. - `chain_id: str` Chain ID - `type: Literal["ligand_contact"]` - `"ligand_contact"` - `type: Literal["contact"]` - `"contact"` - `force: Optional[bool]` Whether to force the constraint - `epitope_ligand_chains: Optional[SequenceNotStr[str]]` 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[Dict[str, Iterable[int]]]` 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[str]` Client-provided key to prevent duplicate submissions on retries - `workspace_id: Optional[str]` Target workspace ID (admin keys only; ignored for workspace keys) ### Returns - `class LibraryScreenEstimateCostResponse: …` Estimate response with monetary values encoded as decimal strings to preserve precision. - `breakdown: Breakdown` Cost breakdown for the billed application. - `application: Literal["structure_and_binding", "small_molecule_design", "small_molecule_library_screen", 3 more]` - `"structure_and_binding"` - `"small_molecule_design"` - `"small_molecule_library_screen"` - `"protein_design"` - `"protein_library_screen"` - `"adme"` - `cost_per_unit_usd: str` Estimated cost per displayed unit as a decimal string, rounded up to 4 decimal places. This may include token-size multipliers or generation overhead; estimated_cost_usd is the authoritative total. - `num_units: int` Number of units shown for the estimate. For structure-and-binding, this is the requested number of samples. For protein and small-molecule design/screen endpoints, this is the requested number of proteins or molecules. - `disclaimer: str` - `estimated_cost_usd: str` Estimated total cost as a decimal string ### Example ```python import os from boltz_api import Boltz client = Boltz( api_key=os.environ.get("BOLTZ_API_KEY"), # This is the default and can be omitted ) response = client.protein.library_screen.estimate_cost( 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], } }, "structure": { "type": "url", "url": "https://example.com", }, "type": "structure_template", }, ) print(response.breakdown) ```