# Library Screen ## Start `client.Protein.LibraryScreen.Start(ctx, body) (*ProteinLibraryScreenStartResponse, error)` **post** `/compute/v1/protein/library-screen` Screen a set of protein candidates against a target ### Parameters - `body ProteinLibraryScreenStartParams` - `Proteins param.Field[[]ProteinLibraryScreenStartParamsProtein]` List of protein entries to screen. - `Entities []ProteinLibraryScreenStartParamsProteinEntityUnion` Entities that make up this protein complex - `type ProteinLibraryScreenStartParamsProteinEntityProteinEntity struct{…}` - `ChainIDs []string` Chain IDs for this entity - `Type Protein` - `const ProteinProtein Protein = "protein"` - `Value string` Amino acid sequence (one-letter codes) - `Cyclic bool` Whether the sequence is cyclic - `Modifications []ProteinLibraryScreenStartParamsProteinEntityProteinEntityModificationUnion` Post-translational modifications. Optional; defaults to an empty list when omitted. - `type ProteinLibraryScreenStartParamsProteinEntityProteinEntityModificationCcdModification struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Ccd` - `const CcdCcd Ccd = "ccd"` - `Value string` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `type ProteinLibraryScreenStartParamsProteinEntityProteinEntityModificationSmilesModification struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Smiles` - `const SmilesSmiles Smiles = "smiles"` - `Value string` SMILES string for the modification - `type ProteinLibraryScreenStartParamsProteinEntityRnaEntity struct{…}` - `ChainIDs []string` Chain IDs for this entity - `Type Rna` - `const RnaRna Rna = "rna"` - `Value string` RNA nucleotide sequence (A, C, G, U, N) - `Cyclic bool` Whether the sequence is cyclic - `Modifications []ProteinLibraryScreenStartParamsProteinEntityRnaEntityModificationUnion` Chemical modifications. Optional; defaults to an empty list when omitted. - `type ProteinLibraryScreenStartParamsProteinEntityRnaEntityModificationCcdModification struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Ccd` - `const CcdCcd Ccd = "ccd"` - `Value string` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `type ProteinLibraryScreenStartParamsProteinEntityRnaEntityModificationSmilesModification struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Smiles` - `const SmilesSmiles Smiles = "smiles"` - `Value string` SMILES string for the modification - `type ProteinLibraryScreenStartParamsProteinEntityDnaEntity struct{…}` - `ChainIDs []string` Chain IDs for this entity - `Type Dna` - `const DnaDna Dna = "dna"` - `Value string` DNA nucleotide sequence (A, C, G, T, N) - `Cyclic bool` Whether the sequence is cyclic - `Modifications []ProteinLibraryScreenStartParamsProteinEntityDnaEntityModificationUnion` Chemical modifications. Optional; defaults to an empty list when omitted. - `type ProteinLibraryScreenStartParamsProteinEntityDnaEntityModificationCcdModification struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Ccd` - `const CcdCcd Ccd = "ccd"` - `Value string` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `type ProteinLibraryScreenStartParamsProteinEntityDnaEntityModificationSmilesModification struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Smiles` - `const SmilesSmiles Smiles = "smiles"` - `Value string` SMILES string for the modification - `type ProteinLibraryScreenStartParamsProteinEntityLigandCcdEntity struct{…}` - `ChainIDs []string` Chain IDs for this ligand - `Type LigandCcd` - `const LigandCcdLigandCcd LigandCcd = "ligand_ccd"` - `Value string` CCD code (e.g., ATP, ADP) - `type ProteinLibraryScreenStartParamsProteinEntityLigandSmilesEntity struct{…}` - `ChainIDs []string` Chain IDs for this ligand - `Type LigandSmiles` - `const LigandSmilesLigandSmiles LigandSmiles = "ligand_smiles"` - `Value string` SMILES string representing the ligand - `ID string` Optional client-provided identifier for this entry - `Target param.Field[ProteinLibraryScreenStartParamsTargetUnion]` Target specification (structure template or template-free) - `type ProteinLibraryScreenStartParamsTargetStructureTemplateTarget struct{…}` Target defined by an uploaded 3D structure (CIF or PDB file). Only chains included in chain_selection are used. - `ChainSelection map[string, ProteinLibraryScreenStartParamsTargetStructureTemplateTargetChainSelectionUnion]` 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. - `type ProteinLibraryScreenStartParamsTargetStructureTemplateTargetChainSelectionStructureTemplateTargetPolymerChainSpec struct{…}` Per-chain specification for a polymer (protein/RNA/DNA) chain in a structure template target. - `ChainType Polymer` - `const PolymerPolymer Polymer = "polymer"` - `CropResidues ProteinLibraryScreenStartParamsTargetStructureTemplateTargetChainSelectionStructureTemplateTargetPolymerChainSpecCropResiduesUnion` 0-indexed residue indices to retain from this chain, or 'all' to keep all residues. Residues not listed are excluded from the engine run. - `type ProteinLibraryScreenStartParamsTargetStructureTemplateTargetChainSelectionStructureTemplateTargetPolymerChainSpecCropResiduesArray []int64` 0-indexed residue indices to keep - `type All string` - `const AllAll All = "all"` - `EpitopeResidues []int64` 0-indexed residue indices where binder contact is desired (the epitope). All indices must be present in crop_residues. - `FlexibleResidues []int64` 0-indexed residue indices allowed to move during design (e.g. flexible loop regions). All indices must be present in crop_residues. - `type ProteinLibraryScreenStartParamsTargetStructureTemplateTargetChainSelectionStructureTemplateTargetLigandChainSpec struct{…}` Per-chain specification for a ligand chain in a structure template target. The full ligand is always included. - `ChainType Ligand` - `const LigandLigand Ligand = "ligand"` - `Structure ProteinLibraryScreenStartParamsTargetStructureTemplateTargetStructureUnion` How to provide a CIF structure file. URLs are auto-detected; base64 uploads must use chemical/x-cif media type. - `type ProteinLibraryScreenStartParamsTargetStructureTemplateTargetStructureURLSource struct{…}` - `Type URL` - `const URLURL URL = "url"` - `URL string` - `type ProteinLibraryScreenStartParamsTargetStructureTemplateTargetStructureCifBase64Source struct{…}` - `Data string` Base64-encoded CIF file contents - `MediaType ChemicalXCif` Must be chemical/x-cif for CIF files - `const ChemicalXCifChemicalXCif ChemicalXCif = "chemical/x-cif"` - `Type Base64` - `const Base64Base64 Base64 = "base64"` - `Type StructureTemplate` - `const StructureTemplateStructureTemplate StructureTemplate = "structure_template"` - `type ProteinLibraryScreenStartParamsTargetNoTemplateTarget struct{…}` Target defined by sequences only, without a 3D structure template - `Entities []ProteinLibraryScreenStartParamsTargetNoTemplateTargetEntityUnion` Entities (proteins, RNA, DNA, ligands) defining the target complex. - `type ProteinLibraryScreenStartParamsTargetNoTemplateTargetEntityProteinEntity struct{…}` - `ChainIDs []string` Chain IDs for this entity - `Type Protein` - `const ProteinProtein Protein = "protein"` - `Value string` Amino acid sequence (one-letter codes) - `Cyclic bool` Whether the sequence is cyclic - `Modifications []ProteinLibraryScreenStartParamsTargetNoTemplateTargetEntityProteinEntityModificationUnion` Post-translational modifications. Optional; defaults to an empty list when omitted. - `type ProteinLibraryScreenStartParamsTargetNoTemplateTargetEntityProteinEntityModificationCcdModification struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Ccd` - `const CcdCcd Ccd = "ccd"` - `Value string` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `type ProteinLibraryScreenStartParamsTargetNoTemplateTargetEntityProteinEntityModificationSmilesModification struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Smiles` - `const SmilesSmiles Smiles = "smiles"` - `Value string` SMILES string for the modification - `type ProteinLibraryScreenStartParamsTargetNoTemplateTargetEntityRnaEntity struct{…}` - `ChainIDs []string` Chain IDs for this entity - `Type Rna` - `const RnaRna Rna = "rna"` - `Value string` RNA nucleotide sequence (A, C, G, U, N) - `Cyclic bool` Whether the sequence is cyclic - `Modifications []ProteinLibraryScreenStartParamsTargetNoTemplateTargetEntityRnaEntityModificationUnion` Chemical modifications. Optional; defaults to an empty list when omitted. - `type ProteinLibraryScreenStartParamsTargetNoTemplateTargetEntityRnaEntityModificationCcdModification struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Ccd` - `const CcdCcd Ccd = "ccd"` - `Value string` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `type ProteinLibraryScreenStartParamsTargetNoTemplateTargetEntityRnaEntityModificationSmilesModification struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Smiles` - `const SmilesSmiles Smiles = "smiles"` - `Value string` SMILES string for the modification - `type ProteinLibraryScreenStartParamsTargetNoTemplateTargetEntityDnaEntity struct{…}` - `ChainIDs []string` Chain IDs for this entity - `Type Dna` - `const DnaDna Dna = "dna"` - `Value string` DNA nucleotide sequence (A, C, G, T, N) - `Cyclic bool` Whether the sequence is cyclic - `Modifications []ProteinLibraryScreenStartParamsTargetNoTemplateTargetEntityDnaEntityModificationUnion` Chemical modifications. Optional; defaults to an empty list when omitted. - `type ProteinLibraryScreenStartParamsTargetNoTemplateTargetEntityDnaEntityModificationCcdModification struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Ccd` - `const CcdCcd Ccd = "ccd"` - `Value string` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `type ProteinLibraryScreenStartParamsTargetNoTemplateTargetEntityDnaEntityModificationSmilesModification struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Smiles` - `const SmilesSmiles Smiles = "smiles"` - `Value string` SMILES string for the modification - `type ProteinLibraryScreenStartParamsTargetNoTemplateTargetEntityLigandCcdEntity struct{…}` - `ChainIDs []string` Chain IDs for this ligand - `Type LigandCcd` - `const LigandCcdLigandCcd LigandCcd = "ligand_ccd"` - `Value string` CCD code (e.g., ATP, ADP) - `type ProteinLibraryScreenStartParamsTargetNoTemplateTargetEntityLigandSmilesEntity struct{…}` - `ChainIDs []string` Chain IDs for this ligand - `Type LigandSmiles` - `const LigandSmilesLigandSmiles LigandSmiles = "ligand_smiles"` - `Value string` SMILES string representing the ligand - `Type NoTemplate` - `const NoTemplateNoTemplate NoTemplate = "no_template"` - `Bonds []ProteinLibraryScreenStartParamsTargetNoTemplateTargetBond` Covalent bond constraints between atoms in the target complex. Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `Atom1 ProteinLibraryScreenStartParamsTargetNoTemplateTargetBondAtom1Union` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type ProteinLibraryScreenStartParamsTargetNoTemplateTargetBondAtom1LigandAtom struct{…}` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `AtomName string` Standardized atom name (verifiable in CIF file on RCSB). Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead. - `ChainID string` Chain ID containing the atom - `Type LigandAtom` - `const LigandAtomLigandAtom LigandAtom = "ligand_atom"` - `type ProteinLibraryScreenStartParamsTargetNoTemplateTargetBondAtom1PolymerAtom struct{…}` - `AtomName string` Standardized atom name (verifiable in CIF file on RCSB) - `ChainID string` Chain ID containing the atom - `ResidueIndex int64` 0-based residue index - `Type PolymerAtom` - `const PolymerAtomPolymerAtom PolymerAtom = "polymer_atom"` - `Atom2 ProteinLibraryScreenStartParamsTargetNoTemplateTargetBondAtom2Union` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type ProteinLibraryScreenStartParamsTargetNoTemplateTargetBondAtom2LigandAtom struct{…}` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `AtomName string` Standardized atom name (verifiable in CIF file on RCSB). Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead. - `ChainID string` Chain ID containing the atom - `Type LigandAtom` - `const LigandAtomLigandAtom LigandAtom = "ligand_atom"` - `type ProteinLibraryScreenStartParamsTargetNoTemplateTargetBondAtom2PolymerAtom struct{…}` - `AtomName string` Standardized atom name (verifiable in CIF file on RCSB) - `ChainID string` Chain ID containing the atom - `ResidueIndex int64` 0-based residue index - `Type PolymerAtom` - `const PolymerAtomPolymerAtom PolymerAtom = "polymer_atom"` - `Constraints []ProteinLibraryScreenStartParamsTargetNoTemplateTargetConstraintUnion` Structural constraints (pocket and contact). Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `type ProteinLibraryScreenStartParamsTargetNoTemplateTargetConstraintPocketConstraint struct{…}` Constrains the binder to interact with specific pocket residues on the target. - `BinderChainID string` Chain ID of the binder molecule - `ContactResidues map[string, []int64]` 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. - `MaxDistanceAngstrom float64` Maximum allowed distance in Angstroms between binder and pocket residues. Typical range: 4-8 A. - `Type Pocket` - `const PocketPocket Pocket = "pocket"` - `Force bool` Whether to force the constraint - `type ProteinLibraryScreenStartParamsTargetNoTemplateTargetConstraintContactConstraint struct{…}` Contact constraint between two tokens. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `MaxDistanceAngstrom float64` Maximum distance in Angstroms - `Token1 ProteinLibraryScreenStartParamsTargetNoTemplateTargetConstraintContactConstraintToken1Union` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type ProteinLibraryScreenStartParamsTargetNoTemplateTargetConstraintContactConstraintToken1PolymerContactToken struct{…}` - `ChainID string` Chain ID - `ResidueIndex int64` 0-based residue index - `Type PolymerContact` - `const PolymerContactPolymerContact PolymerContact = "polymer_contact"` - `type ProteinLibraryScreenStartParamsTargetNoTemplateTargetConstraintContactConstraintToken1LigandContactToken struct{…}` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `AtomName string` Atom name. Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead. - `ChainID string` Chain ID - `Type LigandContact` - `const LigandContactLigandContact LigandContact = "ligand_contact"` - `Token2 ProteinLibraryScreenStartParamsTargetNoTemplateTargetConstraintContactConstraintToken2Union` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type ProteinLibraryScreenStartParamsTargetNoTemplateTargetConstraintContactConstraintToken2PolymerContactToken struct{…}` - `ChainID string` Chain ID - `ResidueIndex int64` 0-based residue index - `Type PolymerContact` - `const PolymerContactPolymerContact PolymerContact = "polymer_contact"` - `type ProteinLibraryScreenStartParamsTargetNoTemplateTargetConstraintContactConstraintToken2LigandContactToken struct{…}` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `AtomName string` Atom name. Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead. - `ChainID string` Chain ID - `Type LigandContact` - `const LigandContactLigandContact LigandContact = "ligand_contact"` - `Type Contact` - `const ContactContact Contact = "contact"` - `Force bool` Whether to force the constraint - `EpitopeLigandChains []string` Chain IDs of ligand entities that are part of the binding epitope. Ligands are marked as epitope in full (no residue-level selection). - `EpitopeResidues map[string, []int64]` 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. - `IdempotencyKey param.Field[string]` Client-provided key to prevent duplicate submissions on retries - `WorkspaceID param.Field[string]` Target workspace ID (admin keys only; ignored for workspace keys) ### Returns - `type ProteinLibraryScreenStartResponse struct{…}` A protein library screening engine run - `ID string` Unique ProteinLibraryScreen identifier - `CompletedAt Time` - `CreatedAt Time` - `DataDeletedAt Time` When the input, output, and result data was permanently deleted. Null if data has not been deleted. - `Engine BoltzProteinScreen` Engine used for protein library screen - `const BoltzProteinScreenBoltzProteinScreen BoltzProteinScreen = "boltz-protein-screen"` - `EngineVersion string` Engine version used for protein library screen - `Error ProteinLibraryScreenStartResponseError` - `Code string` Machine-readable error code - `Message string` Human-readable error message - `Details any` Additional field-level error details keyed by input path, when available. - `Input ProteinLibraryScreenStartResponseInput` Pipeline input (null if data deleted) - `Proteins ProteinLibraryScreenStartResponseInputProteins` - `URL string` URL to download the file - `URLExpiresAt Time` When the presigned URL expires - `Target ProteinLibraryScreenStartResponseInputTargetUnion` Target specification (structure template or template-free) - `type ProteinLibraryScreenStartResponseInputTargetStructureTemplateTargetResponse struct{…}` Target defined by an uploaded 3D structure (CIF or PDB file). Only chains included in chain_selection are used. - `ChainSelection map[string, ProteinLibraryScreenStartResponseInputTargetStructureTemplateTargetResponseChainSelectionUnion]` 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. - `type ProteinLibraryScreenStartResponseInputTargetStructureTemplateTargetResponseChainSelectionStructureTemplateTargetPolymerChainSpec struct{…}` Per-chain specification for a polymer (protein/RNA/DNA) chain in a structure template target. - `ChainType Polymer` - `const PolymerPolymer Polymer = "polymer"` - `CropResidues ProteinLibraryScreenStartResponseInputTargetStructureTemplateTargetResponseChainSelectionStructureTemplateTargetPolymerChainSpecCropResiduesUnion` 0-indexed residue indices to retain from this chain, or 'all' to keep all residues. Residues not listed are excluded from the engine run. - `type ProteinLibraryScreenStartResponseInputTargetStructureTemplateTargetResponseChainSelectionStructureTemplateTargetPolymerChainSpecCropResiduesArray []int64` 0-indexed residue indices to keep - `type All string` - `const AllAll All = "all"` - `EpitopeResidues []int64` 0-indexed residue indices where binder contact is desired (the epitope). All indices must be present in crop_residues. - `FlexibleResidues []int64` 0-indexed residue indices allowed to move during design (e.g. flexible loop regions). All indices must be present in crop_residues. - `type ProteinLibraryScreenStartResponseInputTargetStructureTemplateTargetResponseChainSelectionStructureTemplateTargetLigandChainSpec struct{…}` Per-chain specification for a ligand chain in a structure template target. The full ligand is always included. - `ChainType Ligand` - `const LigandLigand Ligand = "ligand"` - `Structure ProteinLibraryScreenStartResponseInputTargetStructureTemplateTargetResponseStructure` - `URL string` URL to download the file - `URLExpiresAt Time` When the presigned URL expires - `Type StructureTemplate` - `const StructureTemplateStructureTemplate StructureTemplate = "structure_template"` - `type ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponse struct{…}` Target defined by sequences only, without a 3D structure template - `Entities []ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseEntityUnion` Entities (proteins, RNA, DNA, ligands) defining the target complex. - `type ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseEntityProteinEntityResponse struct{…}` - `ChainIDs []string` Chain IDs for this entity - `Type Protein` - `const ProteinProtein Protein = "protein"` - `Value string` Amino acid sequence (one-letter codes) - `Cyclic bool` Whether the sequence is cyclic - `Modifications []ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseEntityProteinEntityResponseModificationUnion` Post-translational modifications. Optional; defaults to an empty list when omitted. - `type ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseEntityProteinEntityResponseModificationCcdModificationResponse struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Ccd` - `const CcdCcd Ccd = "ccd"` - `Value string` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `type ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseEntityProteinEntityResponseModificationSmilesModificationResponse struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Smiles` - `const SmilesSmiles Smiles = "smiles"` - `Value string` SMILES string for the modification - `type ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseEntityRnaEntityResponse struct{…}` - `ChainIDs []string` Chain IDs for this entity - `Type Rna` - `const RnaRna Rna = "rna"` - `Value string` RNA nucleotide sequence (A, C, G, U, N) - `Cyclic bool` Whether the sequence is cyclic - `Modifications []ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseEntityRnaEntityResponseModificationUnion` Chemical modifications. Optional; defaults to an empty list when omitted. - `type ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseEntityRnaEntityResponseModificationCcdModificationResponse struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Ccd` - `const CcdCcd Ccd = "ccd"` - `Value string` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `type ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseEntityRnaEntityResponseModificationSmilesModificationResponse struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Smiles` - `const SmilesSmiles Smiles = "smiles"` - `Value string` SMILES string for the modification - `type ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseEntityDnaEntityResponse struct{…}` - `ChainIDs []string` Chain IDs for this entity - `Type Dna` - `const DnaDna Dna = "dna"` - `Value string` DNA nucleotide sequence (A, C, G, T, N) - `Cyclic bool` Whether the sequence is cyclic - `Modifications []ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseEntityDnaEntityResponseModificationUnion` Chemical modifications. Optional; defaults to an empty list when omitted. - `type ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseEntityDnaEntityResponseModificationCcdModificationResponse struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Ccd` - `const CcdCcd Ccd = "ccd"` - `Value string` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `type ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseEntityDnaEntityResponseModificationSmilesModificationResponse struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Smiles` - `const SmilesSmiles Smiles = "smiles"` - `Value string` SMILES string for the modification - `type ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseEntityLigandCcdEntityResponse struct{…}` - `ChainIDs []string` Chain IDs for this ligand - `Type LigandCcd` - `const LigandCcdLigandCcd LigandCcd = "ligand_ccd"` - `Value string` CCD code (e.g., ATP, ADP) - `type ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseEntityLigandSmilesEntityResponse struct{…}` - `ChainIDs []string` Chain IDs for this ligand - `Type LigandSmiles` - `const LigandSmilesLigandSmiles LigandSmiles = "ligand_smiles"` - `Value string` SMILES string representing the ligand - `Type NoTemplate` - `const NoTemplateNoTemplate NoTemplate = "no_template"` - `Bonds []ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseBond` Covalent bond constraints between atoms in the target complex. Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `Atom1 ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseBondAtom1Union` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseBondAtom1LigandAtomResponse struct{…}` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `AtomName string` Standardized atom name (verifiable in CIF file on RCSB). Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead. - `ChainID string` Chain ID containing the atom - `Type LigandAtom` - `const LigandAtomLigandAtom LigandAtom = "ligand_atom"` - `type ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseBondAtom1PolymerAtomResponse struct{…}` - `AtomName string` Standardized atom name (verifiable in CIF file on RCSB) - `ChainID string` Chain ID containing the atom - `ResidueIndex int64` 0-based residue index - `Type PolymerAtom` - `const PolymerAtomPolymerAtom PolymerAtom = "polymer_atom"` - `Atom2 ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseBondAtom2Union` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseBondAtom2LigandAtomResponse struct{…}` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `AtomName string` Standardized atom name (verifiable in CIF file on RCSB). Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead. - `ChainID string` Chain ID containing the atom - `Type LigandAtom` - `const LigandAtomLigandAtom LigandAtom = "ligand_atom"` - `type ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseBondAtom2PolymerAtomResponse struct{…}` - `AtomName string` Standardized atom name (verifiable in CIF file on RCSB) - `ChainID string` Chain ID containing the atom - `ResidueIndex int64` 0-based residue index - `Type PolymerAtom` - `const PolymerAtomPolymerAtom PolymerAtom = "polymer_atom"` - `Constraints []ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseConstraintUnion` Structural constraints (pocket and contact). Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `type ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseConstraintPocketConstraintResponse struct{…}` Constrains the binder to interact with specific pocket residues on the target. - `BinderChainID string` Chain ID of the binder molecule - `ContactResidues map[string, []int64]` 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. - `MaxDistanceAngstrom float64` Maximum allowed distance in Angstroms between binder and pocket residues. Typical range: 4-8 A. - `Type Pocket` - `const PocketPocket Pocket = "pocket"` - `Force bool` Whether to force the constraint - `type ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseConstraintContactConstraintResponse struct{…}` Contact constraint between two tokens. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `MaxDistanceAngstrom float64` Maximum distance in Angstroms - `Token1 ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken1Union` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken1PolymerContactTokenResponse struct{…}` - `ChainID string` Chain ID - `ResidueIndex int64` 0-based residue index - `Type PolymerContact` - `const PolymerContactPolymerContact PolymerContact = "polymer_contact"` - `type ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken1LigandContactTokenResponse struct{…}` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `AtomName string` Atom name. Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead. - `ChainID string` Chain ID - `Type LigandContact` - `const LigandContactLigandContact LigandContact = "ligand_contact"` - `Token2 ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken2Union` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken2PolymerContactTokenResponse struct{…}` - `ChainID string` Chain ID - `ResidueIndex int64` 0-based residue index - `Type PolymerContact` - `const PolymerContactPolymerContact PolymerContact = "polymer_contact"` - `type ProteinLibraryScreenStartResponseInputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken2LigandContactTokenResponse struct{…}` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `AtomName string` Atom name. Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead. - `ChainID string` Chain ID - `Type LigandContact` - `const LigandContactLigandContact LigandContact = "ligand_contact"` - `Type Contact` - `const ContactContact Contact = "contact"` - `Force bool` Whether to force the constraint - `EpitopeLigandChains []string` Chain IDs of ligand entities that are part of the binding epitope. Ligands are marked as epitope in full (no residue-level selection). - `EpitopeResidues map[string, []int64]` 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 ProteinLibraryScreenStartResponseProgress` - `NumProteinsFailed int64` Number of accepted proteins that reached terminal failure during screening. - `NumProteinsScreened int64` Number of accepted proteins that produced usable screening results. - `TotalProteinsToScreen int64` Total number of proteins accepted into the screening run. - `LatestResultID string` ID of the latest result - `StartedAt Time` - `Status ProteinLibraryScreenStartResponseStatus` - `const ProteinLibraryScreenStartResponseStatusPending ProteinLibraryScreenStartResponseStatus = "pending"` - `const ProteinLibraryScreenStartResponseStatusRunning ProteinLibraryScreenStartResponseStatus = "running"` - `const ProteinLibraryScreenStartResponseStatusSucceeded ProteinLibraryScreenStartResponseStatus = "succeeded"` - `const ProteinLibraryScreenStartResponseStatusFailed ProteinLibraryScreenStartResponseStatus = "failed"` - `const ProteinLibraryScreenStartResponseStatusStopped ProteinLibraryScreenStartResponseStatus = "stopped"` - `StoppedAt Time` - `WorkspaceID string` Workspace ID - `IdempotencyKey string` Client-provided idempotency key ### Example ```go package main import ( "context" "fmt" "github.com/boltz-bio/boltz-api-go" "github.com/boltz-bio/boltz-api-go/option" ) func main() { client := boltzapi.NewClient( option.WithAPIKey("My API Key"), ) response, err := client.Protein.LibraryScreen.Start(context.TODO(), boltzapi.ProteinLibraryScreenStartParams{ Proteins: []boltzapi.ProteinLibraryScreenStartParamsProtein{boltzapi.ProteinLibraryScreenStartParamsProtein{ Entities: []boltzapi.ProteinLibraryScreenStartParamsProteinEntityUnion{boltzapi.ProteinLibraryScreenStartParamsProteinEntityUnion{ OfProteinLibraryScreenStartsProteinEntityProteinEntity: &boltzapi.ProteinLibraryScreenStartParamsProteinEntityProteinEntity{ ChainIDs: []string{"string"}, Value: "value", }, }}, }}, Target: boltzapi.ProteinLibraryScreenStartParamsTargetUnion{ OfProteinLibraryScreenStartsTargetStructureTemplateTarget: &boltzapi.ProteinLibraryScreenStartParamsTargetStructureTemplateTarget{ ChainSelection: map[string]boltzapi.ProteinLibraryScreenStartParamsTargetStructureTemplateTargetChainSelectionUnion{ "A": boltzapi.ProteinLibraryScreenStartParamsTargetStructureTemplateTargetChainSelectionUnion{ OfProteinLibraryScreenStartsTargetStructureTemplateTargetChainSelectionStructureTemplateTargetPolymerChainSpec: &boltzapi.ProteinLibraryScreenStartParamsTargetStructureTemplateTargetChainSelectionStructureTemplateTargetPolymerChainSpec{ CropResidues: boltzapi.ProteinLibraryScreenStartParamsTargetStructureTemplateTargetChainSelectionStructureTemplateTargetPolymerChainSpecCropResiduesUnion{ OfIntArray: []int64{0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12}, }, }, }, }, Structure: boltzapi.ProteinLibraryScreenStartParamsTargetStructureTemplateTargetStructureUnion{ OfProteinLibraryScreenStartsTargetStructureTemplateTargetStructureURLSource: &boltzapi.ProteinLibraryScreenStartParamsTargetStructureTemplateTargetStructureURLSource{ URL: "https://example.com", }, }, }, }, }) if err != nil { panic(err.Error()) } fmt.Printf("%+v\n", response.ID) } ``` ## List `client.Protein.LibraryScreen.List(ctx, query) (*CursorPage[ProteinLibraryScreenListResponse], error)` **get** `/compute/v1/protein/library-screen` List protein library screens, optionally filtered by workspace ### Parameters - `query ProteinLibraryScreenListParams` - `AfterID param.Field[string]` Return results after this ID - `BeforeID param.Field[string]` Return results before this ID - `Limit param.Field[int64]` Max items to return. Defaults to 100. - `WorkspaceID param.Field[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 - `type ProteinLibraryScreenListResponse struct{…}` Summary of a protein library screening engine run (excludes input) - `ID string` Unique ProteinLibraryScreenSummary identifier - `CompletedAt Time` - `CreatedAt Time` - `DataDeletedAt Time` When the input, output, and result data was permanently deleted. Null if data has not been deleted. - `Engine BoltzProteinScreen` Engine used for protein library screen - `const BoltzProteinScreenBoltzProteinScreen BoltzProteinScreen = "boltz-protein-screen"` - `EngineVersion string` Engine version used for protein library screen - `Error ProteinLibraryScreenListResponseError` - `Code string` Machine-readable error code - `Message string` Human-readable error message - `Details any` Additional field-level error details keyed by input path, when available. - `Livemode bool` Whether this resource was created with a live API key. - `Progress ProteinLibraryScreenListResponseProgress` - `NumProteinsFailed int64` Number of accepted proteins that reached terminal failure during screening. - `NumProteinsScreened int64` Number of accepted proteins that produced usable screening results. - `TotalProteinsToScreen int64` Total number of proteins accepted into the screening run. - `LatestResultID string` ID of the latest result - `StartedAt Time` - `Status ProteinLibraryScreenListResponseStatus` - `const ProteinLibraryScreenListResponseStatusPending ProteinLibraryScreenListResponseStatus = "pending"` - `const ProteinLibraryScreenListResponseStatusRunning ProteinLibraryScreenListResponseStatus = "running"` - `const ProteinLibraryScreenListResponseStatusSucceeded ProteinLibraryScreenListResponseStatus = "succeeded"` - `const ProteinLibraryScreenListResponseStatusFailed ProteinLibraryScreenListResponseStatus = "failed"` - `const ProteinLibraryScreenListResponseStatusStopped ProteinLibraryScreenListResponseStatus = "stopped"` - `StoppedAt Time` - `WorkspaceID string` Workspace ID - `IdempotencyKey string` Client-provided idempotency key ### Example ```go package main import ( "context" "fmt" "github.com/boltz-bio/boltz-api-go" "github.com/boltz-bio/boltz-api-go/option" ) func main() { client := boltzapi.NewClient( option.WithAPIKey("My API Key"), ) page, err := client.Protein.LibraryScreen.List(context.TODO(), boltzapi.ProteinLibraryScreenListParams{ }) if err != nil { panic(err.Error()) } fmt.Printf("%+v\n", page) } ``` ## Retrieve `client.Protein.LibraryScreen.Get(ctx, id, query) (*ProteinLibraryScreenGetResponse, error)` **get** `/compute/v1/protein/library-screen/{id}` Retrieve a library screen by ID, including progress and status ### Parameters - `id string` - `query ProteinLibraryScreenGetParams` - `WorkspaceID param.Field[string]` Workspace ID. Only used with admin API keys. Ignored (or validated) for workspace-scoped keys. ### Returns - `type ProteinLibraryScreenGetResponse struct{…}` A protein library screening engine run - `ID string` Unique ProteinLibraryScreen identifier - `CompletedAt Time` - `CreatedAt Time` - `DataDeletedAt Time` When the input, output, and result data was permanently deleted. Null if data has not been deleted. - `Engine BoltzProteinScreen` Engine used for protein library screen - `const BoltzProteinScreenBoltzProteinScreen BoltzProteinScreen = "boltz-protein-screen"` - `EngineVersion string` Engine version used for protein library screen - `Error ProteinLibraryScreenGetResponseError` - `Code string` Machine-readable error code - `Message string` Human-readable error message - `Details any` Additional field-level error details keyed by input path, when available. - `Input ProteinLibraryScreenGetResponseInput` Pipeline input (null if data deleted) - `Proteins ProteinLibraryScreenGetResponseInputProteins` - `URL string` URL to download the file - `URLExpiresAt Time` When the presigned URL expires - `Target ProteinLibraryScreenGetResponseInputTargetUnion` Target specification (structure template or template-free) - `type ProteinLibraryScreenGetResponseInputTargetStructureTemplateTargetResponse struct{…}` Target defined by an uploaded 3D structure (CIF or PDB file). Only chains included in chain_selection are used. - `ChainSelection map[string, ProteinLibraryScreenGetResponseInputTargetStructureTemplateTargetResponseChainSelectionUnion]` 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. - `type ProteinLibraryScreenGetResponseInputTargetStructureTemplateTargetResponseChainSelectionStructureTemplateTargetPolymerChainSpec struct{…}` Per-chain specification for a polymer (protein/RNA/DNA) chain in a structure template target. - `ChainType Polymer` - `const PolymerPolymer Polymer = "polymer"` - `CropResidues ProteinLibraryScreenGetResponseInputTargetStructureTemplateTargetResponseChainSelectionStructureTemplateTargetPolymerChainSpecCropResiduesUnion` 0-indexed residue indices to retain from this chain, or 'all' to keep all residues. Residues not listed are excluded from the engine run. - `type ProteinLibraryScreenGetResponseInputTargetStructureTemplateTargetResponseChainSelectionStructureTemplateTargetPolymerChainSpecCropResiduesArray []int64` 0-indexed residue indices to keep - `type All string` - `const AllAll All = "all"` - `EpitopeResidues []int64` 0-indexed residue indices where binder contact is desired (the epitope). All indices must be present in crop_residues. - `FlexibleResidues []int64` 0-indexed residue indices allowed to move during design (e.g. flexible loop regions). All indices must be present in crop_residues. - `type ProteinLibraryScreenGetResponseInputTargetStructureTemplateTargetResponseChainSelectionStructureTemplateTargetLigandChainSpec struct{…}` Per-chain specification for a ligand chain in a structure template target. The full ligand is always included. - `ChainType Ligand` - `const LigandLigand Ligand = "ligand"` - `Structure ProteinLibraryScreenGetResponseInputTargetStructureTemplateTargetResponseStructure` - `URL string` URL to download the file - `URLExpiresAt Time` When the presigned URL expires - `Type StructureTemplate` - `const StructureTemplateStructureTemplate StructureTemplate = "structure_template"` - `type ProteinLibraryScreenGetResponseInputTargetNoTemplateTargetResponse struct{…}` Target defined by sequences only, without a 3D structure template - `Entities []ProteinLibraryScreenGetResponseInputTargetNoTemplateTargetResponseEntityUnion` Entities (proteins, RNA, DNA, ligands) defining the target complex. - `type ProteinLibraryScreenGetResponseInputTargetNoTemplateTargetResponseEntityProteinEntityResponse struct{…}` - `ChainIDs []string` Chain IDs for this entity - `Type Protein` - `const ProteinProtein Protein = "protein"` - `Value string` Amino acid sequence (one-letter codes) - `Cyclic bool` Whether the sequence is cyclic - `Modifications []ProteinLibraryScreenGetResponseInputTargetNoTemplateTargetResponseEntityProteinEntityResponseModificationUnion` Post-translational modifications. Optional; defaults to an empty list when omitted. - `type ProteinLibraryScreenGetResponseInputTargetNoTemplateTargetResponseEntityProteinEntityResponseModificationCcdModificationResponse struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Ccd` - `const CcdCcd Ccd = "ccd"` - `Value string` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `type ProteinLibraryScreenGetResponseInputTargetNoTemplateTargetResponseEntityProteinEntityResponseModificationSmilesModificationResponse struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Smiles` - `const SmilesSmiles Smiles = "smiles"` - `Value string` SMILES string for the modification - `type ProteinLibraryScreenGetResponseInputTargetNoTemplateTargetResponseEntityRnaEntityResponse struct{…}` - `ChainIDs []string` Chain IDs for this entity - `Type Rna` - `const RnaRna Rna = "rna"` - `Value string` RNA nucleotide sequence (A, C, G, U, N) - `Cyclic bool` Whether the sequence is cyclic - `Modifications []ProteinLibraryScreenGetResponseInputTargetNoTemplateTargetResponseEntityRnaEntityResponseModificationUnion` Chemical modifications. Optional; defaults to an empty list when omitted. - `type ProteinLibraryScreenGetResponseInputTargetNoTemplateTargetResponseEntityRnaEntityResponseModificationCcdModificationResponse struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Ccd` - `const CcdCcd Ccd = "ccd"` - `Value string` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `type ProteinLibraryScreenGetResponseInputTargetNoTemplateTargetResponseEntityRnaEntityResponseModificationSmilesModificationResponse struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Smiles` - `const SmilesSmiles Smiles = "smiles"` - `Value string` SMILES string for the modification - `type ProteinLibraryScreenGetResponseInputTargetNoTemplateTargetResponseEntityDnaEntityResponse struct{…}` - `ChainIDs []string` Chain IDs for this entity - `Type Dna` - `const DnaDna Dna = "dna"` - `Value string` DNA nucleotide sequence (A, C, G, T, N) - `Cyclic bool` Whether the sequence is cyclic - `Modifications []ProteinLibraryScreenGetResponseInputTargetNoTemplateTargetResponseEntityDnaEntityResponseModificationUnion` Chemical modifications. Optional; defaults to an empty list when omitted. - `type ProteinLibraryScreenGetResponseInputTargetNoTemplateTargetResponseEntityDnaEntityResponseModificationCcdModificationResponse struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Ccd` - `const CcdCcd Ccd = "ccd"` - `Value string` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `type ProteinLibraryScreenGetResponseInputTargetNoTemplateTargetResponseEntityDnaEntityResponseModificationSmilesModificationResponse struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Smiles` - `const SmilesSmiles Smiles = "smiles"` - `Value string` SMILES string for the modification - `type ProteinLibraryScreenGetResponseInputTargetNoTemplateTargetResponseEntityLigandCcdEntityResponse struct{…}` - `ChainIDs []string` Chain IDs for this ligand - `Type LigandCcd` - `const LigandCcdLigandCcd LigandCcd = "ligand_ccd"` - `Value string` CCD code (e.g., ATP, ADP) - `type ProteinLibraryScreenGetResponseInputTargetNoTemplateTargetResponseEntityLigandSmilesEntityResponse struct{…}` - `ChainIDs []string` Chain IDs for this ligand - `Type LigandSmiles` - `const LigandSmilesLigandSmiles LigandSmiles = "ligand_smiles"` - `Value string` SMILES string representing the ligand - `Type NoTemplate` - `const NoTemplateNoTemplate NoTemplate = "no_template"` - `Bonds []ProteinLibraryScreenGetResponseInputTargetNoTemplateTargetResponseBond` Covalent bond constraints between atoms in the target complex. Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `Atom1 ProteinLibraryScreenGetResponseInputTargetNoTemplateTargetResponseBondAtom1Union` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type ProteinLibraryScreenGetResponseInputTargetNoTemplateTargetResponseBondAtom1LigandAtomResponse struct{…}` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `AtomName string` Standardized atom name (verifiable in CIF file on RCSB). Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead. - `ChainID string` Chain ID containing the atom - `Type LigandAtom` - `const LigandAtomLigandAtom LigandAtom = "ligand_atom"` - `type ProteinLibraryScreenGetResponseInputTargetNoTemplateTargetResponseBondAtom1PolymerAtomResponse struct{…}` - `AtomName string` Standardized atom name (verifiable in CIF file on RCSB) - `ChainID string` Chain ID containing the atom - `ResidueIndex int64` 0-based residue index - `Type PolymerAtom` - `const PolymerAtomPolymerAtom PolymerAtom = "polymer_atom"` - `Atom2 ProteinLibraryScreenGetResponseInputTargetNoTemplateTargetResponseBondAtom2Union` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type ProteinLibraryScreenGetResponseInputTargetNoTemplateTargetResponseBondAtom2LigandAtomResponse struct{…}` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `AtomName string` Standardized atom name (verifiable in CIF file on RCSB). Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead. - `ChainID string` Chain ID containing the atom - `Type LigandAtom` - `const LigandAtomLigandAtom LigandAtom = "ligand_atom"` - `type ProteinLibraryScreenGetResponseInputTargetNoTemplateTargetResponseBondAtom2PolymerAtomResponse struct{…}` - `AtomName string` Standardized atom name (verifiable in CIF file on RCSB) - `ChainID string` Chain ID containing the atom - `ResidueIndex int64` 0-based residue index - `Type PolymerAtom` - `const PolymerAtomPolymerAtom PolymerAtom = "polymer_atom"` - `Constraints []ProteinLibraryScreenGetResponseInputTargetNoTemplateTargetResponseConstraintUnion` Structural constraints (pocket and contact). Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `type ProteinLibraryScreenGetResponseInputTargetNoTemplateTargetResponseConstraintPocketConstraintResponse struct{…}` Constrains the binder to interact with specific pocket residues on the target. - `BinderChainID string` Chain ID of the binder molecule - `ContactResidues map[string, []int64]` 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. - `MaxDistanceAngstrom float64` Maximum allowed distance in Angstroms between binder and pocket residues. Typical range: 4-8 A. - `Type Pocket` - `const PocketPocket Pocket = "pocket"` - `Force bool` Whether to force the constraint - `type ProteinLibraryScreenGetResponseInputTargetNoTemplateTargetResponseConstraintContactConstraintResponse struct{…}` Contact constraint between two tokens. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `MaxDistanceAngstrom float64` Maximum distance in Angstroms - `Token1 ProteinLibraryScreenGetResponseInputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken1Union` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type ProteinLibraryScreenGetResponseInputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken1PolymerContactTokenResponse struct{…}` - `ChainID string` Chain ID - `ResidueIndex int64` 0-based residue index - `Type PolymerContact` - `const PolymerContactPolymerContact PolymerContact = "polymer_contact"` - `type ProteinLibraryScreenGetResponseInputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken1LigandContactTokenResponse struct{…}` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `AtomName string` Atom name. Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead. - `ChainID string` Chain ID - `Type LigandContact` - `const LigandContactLigandContact LigandContact = "ligand_contact"` - `Token2 ProteinLibraryScreenGetResponseInputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken2Union` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type ProteinLibraryScreenGetResponseInputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken2PolymerContactTokenResponse struct{…}` - `ChainID string` Chain ID - `ResidueIndex int64` 0-based residue index - `Type PolymerContact` - `const PolymerContactPolymerContact PolymerContact = "polymer_contact"` - `type ProteinLibraryScreenGetResponseInputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken2LigandContactTokenResponse struct{…}` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `AtomName string` Atom name. Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead. - `ChainID string` Chain ID - `Type LigandContact` - `const LigandContactLigandContact LigandContact = "ligand_contact"` - `Type Contact` - `const ContactContact Contact = "contact"` - `Force bool` Whether to force the constraint - `EpitopeLigandChains []string` Chain IDs of ligand entities that are part of the binding epitope. Ligands are marked as epitope in full (no residue-level selection). - `EpitopeResidues map[string, []int64]` 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 ProteinLibraryScreenGetResponseProgress` - `NumProteinsFailed int64` Number of accepted proteins that reached terminal failure during screening. - `NumProteinsScreened int64` Number of accepted proteins that produced usable screening results. - `TotalProteinsToScreen int64` Total number of proteins accepted into the screening run. - `LatestResultID string` ID of the latest result - `StartedAt Time` - `Status ProteinLibraryScreenGetResponseStatus` - `const ProteinLibraryScreenGetResponseStatusPending ProteinLibraryScreenGetResponseStatus = "pending"` - `const ProteinLibraryScreenGetResponseStatusRunning ProteinLibraryScreenGetResponseStatus = "running"` - `const ProteinLibraryScreenGetResponseStatusSucceeded ProteinLibraryScreenGetResponseStatus = "succeeded"` - `const ProteinLibraryScreenGetResponseStatusFailed ProteinLibraryScreenGetResponseStatus = "failed"` - `const ProteinLibraryScreenGetResponseStatusStopped ProteinLibraryScreenGetResponseStatus = "stopped"` - `StoppedAt Time` - `WorkspaceID string` Workspace ID - `IdempotencyKey string` Client-provided idempotency key ### Example ```go package main import ( "context" "fmt" "github.com/boltz-bio/boltz-api-go" "github.com/boltz-bio/boltz-api-go/option" ) func main() { client := boltzapi.NewClient( option.WithAPIKey("My API Key"), ) libraryScreen, err := client.Protein.LibraryScreen.Get( context.TODO(), "id", boltzapi.ProteinLibraryScreenGetParams{ }, ) if err != nil { panic(err.Error()) } fmt.Printf("%+v\n", libraryScreen.ID) } ``` ## List Results `client.Protein.LibraryScreen.ListResults(ctx, id, query) (*CursorPage[ProteinLibraryScreenListResultsResponse], error)` **get** `/compute/v1/protein/library-screen/{id}/results` Retrieve paginated results from a protein library screen ### Parameters - `id string` - `query ProteinLibraryScreenListResultsParams` - `AfterID param.Field[string]` Return results after this ID - `BeforeID param.Field[string]` Return results before this ID - `Limit param.Field[int64]` Max results to return. Defaults to 100. - `WorkspaceID param.Field[string]` Workspace ID. Only used with admin API keys. Ignored (or validated) for workspace-scoped keys. ### Returns - `type ProteinLibraryScreenListResultsResponse struct{…}` Result for a single screened protein - `ID string` Unique result ID - `Artifacts ProteinLibraryScreenListResultsResponseArtifacts` - `Archive ProteinLibraryScreenListResultsResponseArtifactsArchive` - `URL string` URL to download the file - `URLExpiresAt Time` When the presigned URL expires - `Structure ProteinLibraryScreenListResultsResponseArtifactsStructure` - `URL string` URL to download the file - `URLExpiresAt Time` When the presigned URL expires - `CreatedAt Time` - `Entities []ProteinLibraryScreenListResultsResponseEntityUnion` Entities of the screened complex. Includes both screened and fixed entities from the input. - `type ProteinLibraryScreenListResultsResponseEntityProteinEntity struct{…}` - `ChainIDs []string` Chain IDs for this entity - `Type Protein` - `const ProteinProtein Protein = "protein"` - `Value string` Amino acid sequence (one-letter codes) - `Cyclic bool` Whether the sequence is cyclic - `Modifications []ProteinLibraryScreenListResultsResponseEntityProteinEntityModificationUnion` Post-translational modifications. Optional; defaults to an empty list when omitted. - `type ProteinLibraryScreenListResultsResponseEntityProteinEntityModificationCcdModification struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Ccd` - `const CcdCcd Ccd = "ccd"` - `Value string` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `type ProteinLibraryScreenListResultsResponseEntityProteinEntityModificationSmilesModification struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Smiles` - `const SmilesSmiles Smiles = "smiles"` - `Value string` SMILES string for the modification - `type ProteinLibraryScreenListResultsResponseEntityRnaEntity struct{…}` - `ChainIDs []string` Chain IDs for this entity - `Type Rna` - `const RnaRna Rna = "rna"` - `Value string` RNA nucleotide sequence (A, C, G, U, N) - `Cyclic bool` Whether the sequence is cyclic - `Modifications []ProteinLibraryScreenListResultsResponseEntityRnaEntityModificationUnion` Chemical modifications. Optional; defaults to an empty list when omitted. - `type ProteinLibraryScreenListResultsResponseEntityRnaEntityModificationCcdModification struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Ccd` - `const CcdCcd Ccd = "ccd"` - `Value string` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `type ProteinLibraryScreenListResultsResponseEntityRnaEntityModificationSmilesModification struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Smiles` - `const SmilesSmiles Smiles = "smiles"` - `Value string` SMILES string for the modification - `type ProteinLibraryScreenListResultsResponseEntityDnaEntity struct{…}` - `ChainIDs []string` Chain IDs for this entity - `Type Dna` - `const DnaDna Dna = "dna"` - `Value string` DNA nucleotide sequence (A, C, G, T, N) - `Cyclic bool` Whether the sequence is cyclic - `Modifications []ProteinLibraryScreenListResultsResponseEntityDnaEntityModificationUnion` Chemical modifications. Optional; defaults to an empty list when omitted. - `type ProteinLibraryScreenListResultsResponseEntityDnaEntityModificationCcdModification struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Ccd` - `const CcdCcd Ccd = "ccd"` - `Value string` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `type ProteinLibraryScreenListResultsResponseEntityDnaEntityModificationSmilesModification struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Smiles` - `const SmilesSmiles Smiles = "smiles"` - `Value string` SMILES string for the modification - `type ProteinLibraryScreenListResultsResponseEntityLigandCcdEntity struct{…}` - `ChainIDs []string` Chain IDs for this ligand - `Type LigandCcd` - `const LigandCcdLigandCcd LigandCcd = "ligand_ccd"` - `Value string` CCD code (e.g., ATP, ADP) - `type ProteinLibraryScreenListResultsResponseEntityLigandSmilesEntity struct{…}` - `ChainIDs []string` Chain IDs for this ligand - `Type LigandSmiles` - `const LigandSmilesLigandSmiles LigandSmiles = "ligand_smiles"` - `Value string` SMILES string representing the ligand - `Metrics ProteinLibraryScreenListResultsResponseMetrics` Structural and binding quality metrics for a screened protein - `BindingConfidence float64` Confidence that the protein binds the target (0-1). Primary metric for hit discovery. - `HelixFraction float64` Fraction of the sequence forming alpha helices (0-1). - `Iptm float64` Interface predicted TM score (0-1). Confidence in the protein-protein interface. - `LoopFraction float64` Fraction of the sequence in coil/loop regions (0-1). - `MinInteractionPae float64` Minimum predicted aligned error at the interface (Angstroms). Lower values indicate higher confidence. - `SheetFraction float64` Fraction of the sequence forming beta sheets (0-1). - `StructureConfidence float64` Confidence in the predicted 3D structure (0-1). - `ExternalID string` Client-provided identifier for this protein, if provided - `Warnings []ProteinLibraryScreenListResultsResponseWarning` 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 ### Example ```go package main import ( "context" "fmt" "github.com/boltz-bio/boltz-api-go" "github.com/boltz-bio/boltz-api-go/option" ) func main() { client := boltzapi.NewClient( option.WithAPIKey("My API Key"), ) page, err := client.Protein.LibraryScreen.ListResults( context.TODO(), "id", boltzapi.ProteinLibraryScreenListResultsParams{ }, ) if err != nil { panic(err.Error()) } fmt.Printf("%+v\n", page) } ``` ## Stop `client.Protein.LibraryScreen.Stop(ctx, id) (*ProteinLibraryScreenStopResponse, error)` **post** `/compute/v1/protein/library-screen/{id}/stop` Stop an in-progress protein library screen early ### Parameters - `id string` ### Returns - `type ProteinLibraryScreenStopResponse struct{…}` A protein library screening engine run - `ID string` Unique ProteinLibraryScreen identifier - `CompletedAt Time` - `CreatedAt Time` - `DataDeletedAt Time` When the input, output, and result data was permanently deleted. Null if data has not been deleted. - `Engine BoltzProteinScreen` Engine used for protein library screen - `const BoltzProteinScreenBoltzProteinScreen BoltzProteinScreen = "boltz-protein-screen"` - `EngineVersion string` Engine version used for protein library screen - `Error ProteinLibraryScreenStopResponseError` - `Code string` Machine-readable error code - `Message string` Human-readable error message - `Details any` Additional field-level error details keyed by input path, when available. - `Input ProteinLibraryScreenStopResponseInput` Pipeline input (null if data deleted) - `Proteins ProteinLibraryScreenStopResponseInputProteins` - `URL string` URL to download the file - `URLExpiresAt Time` When the presigned URL expires - `Target ProteinLibraryScreenStopResponseInputTargetUnion` Target specification (structure template or template-free) - `type ProteinLibraryScreenStopResponseInputTargetStructureTemplateTargetResponse struct{…}` Target defined by an uploaded 3D structure (CIF or PDB file). Only chains included in chain_selection are used. - `ChainSelection map[string, ProteinLibraryScreenStopResponseInputTargetStructureTemplateTargetResponseChainSelectionUnion]` 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. - `type ProteinLibraryScreenStopResponseInputTargetStructureTemplateTargetResponseChainSelectionStructureTemplateTargetPolymerChainSpec struct{…}` Per-chain specification for a polymer (protein/RNA/DNA) chain in a structure template target. - `ChainType Polymer` - `const PolymerPolymer Polymer = "polymer"` - `CropResidues ProteinLibraryScreenStopResponseInputTargetStructureTemplateTargetResponseChainSelectionStructureTemplateTargetPolymerChainSpecCropResiduesUnion` 0-indexed residue indices to retain from this chain, or 'all' to keep all residues. Residues not listed are excluded from the engine run. - `type ProteinLibraryScreenStopResponseInputTargetStructureTemplateTargetResponseChainSelectionStructureTemplateTargetPolymerChainSpecCropResiduesArray []int64` 0-indexed residue indices to keep - `type All string` - `const AllAll All = "all"` - `EpitopeResidues []int64` 0-indexed residue indices where binder contact is desired (the epitope). All indices must be present in crop_residues. - `FlexibleResidues []int64` 0-indexed residue indices allowed to move during design (e.g. flexible loop regions). All indices must be present in crop_residues. - `type ProteinLibraryScreenStopResponseInputTargetStructureTemplateTargetResponseChainSelectionStructureTemplateTargetLigandChainSpec struct{…}` Per-chain specification for a ligand chain in a structure template target. The full ligand is always included. - `ChainType Ligand` - `const LigandLigand Ligand = "ligand"` - `Structure ProteinLibraryScreenStopResponseInputTargetStructureTemplateTargetResponseStructure` - `URL string` URL to download the file - `URLExpiresAt Time` When the presigned URL expires - `Type StructureTemplate` - `const StructureTemplateStructureTemplate StructureTemplate = "structure_template"` - `type ProteinLibraryScreenStopResponseInputTargetNoTemplateTargetResponse struct{…}` Target defined by sequences only, without a 3D structure template - `Entities []ProteinLibraryScreenStopResponseInputTargetNoTemplateTargetResponseEntityUnion` Entities (proteins, RNA, DNA, ligands) defining the target complex. - `type ProteinLibraryScreenStopResponseInputTargetNoTemplateTargetResponseEntityProteinEntityResponse struct{…}` - `ChainIDs []string` Chain IDs for this entity - `Type Protein` - `const ProteinProtein Protein = "protein"` - `Value string` Amino acid sequence (one-letter codes) - `Cyclic bool` Whether the sequence is cyclic - `Modifications []ProteinLibraryScreenStopResponseInputTargetNoTemplateTargetResponseEntityProteinEntityResponseModificationUnion` Post-translational modifications. Optional; defaults to an empty list when omitted. - `type ProteinLibraryScreenStopResponseInputTargetNoTemplateTargetResponseEntityProteinEntityResponseModificationCcdModificationResponse struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Ccd` - `const CcdCcd Ccd = "ccd"` - `Value string` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `type ProteinLibraryScreenStopResponseInputTargetNoTemplateTargetResponseEntityProteinEntityResponseModificationSmilesModificationResponse struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Smiles` - `const SmilesSmiles Smiles = "smiles"` - `Value string` SMILES string for the modification - `type ProteinLibraryScreenStopResponseInputTargetNoTemplateTargetResponseEntityRnaEntityResponse struct{…}` - `ChainIDs []string` Chain IDs for this entity - `Type Rna` - `const RnaRna Rna = "rna"` - `Value string` RNA nucleotide sequence (A, C, G, U, N) - `Cyclic bool` Whether the sequence is cyclic - `Modifications []ProteinLibraryScreenStopResponseInputTargetNoTemplateTargetResponseEntityRnaEntityResponseModificationUnion` Chemical modifications. Optional; defaults to an empty list when omitted. - `type ProteinLibraryScreenStopResponseInputTargetNoTemplateTargetResponseEntityRnaEntityResponseModificationCcdModificationResponse struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Ccd` - `const CcdCcd Ccd = "ccd"` - `Value string` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `type ProteinLibraryScreenStopResponseInputTargetNoTemplateTargetResponseEntityRnaEntityResponseModificationSmilesModificationResponse struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Smiles` - `const SmilesSmiles Smiles = "smiles"` - `Value string` SMILES string for the modification - `type ProteinLibraryScreenStopResponseInputTargetNoTemplateTargetResponseEntityDnaEntityResponse struct{…}` - `ChainIDs []string` Chain IDs for this entity - `Type Dna` - `const DnaDna Dna = "dna"` - `Value string` DNA nucleotide sequence (A, C, G, T, N) - `Cyclic bool` Whether the sequence is cyclic - `Modifications []ProteinLibraryScreenStopResponseInputTargetNoTemplateTargetResponseEntityDnaEntityResponseModificationUnion` Chemical modifications. Optional; defaults to an empty list when omitted. - `type ProteinLibraryScreenStopResponseInputTargetNoTemplateTargetResponseEntityDnaEntityResponseModificationCcdModificationResponse struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Ccd` - `const CcdCcd Ccd = "ccd"` - `Value string` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `type ProteinLibraryScreenStopResponseInputTargetNoTemplateTargetResponseEntityDnaEntityResponseModificationSmilesModificationResponse struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Smiles` - `const SmilesSmiles Smiles = "smiles"` - `Value string` SMILES string for the modification - `type ProteinLibraryScreenStopResponseInputTargetNoTemplateTargetResponseEntityLigandCcdEntityResponse struct{…}` - `ChainIDs []string` Chain IDs for this ligand - `Type LigandCcd` - `const LigandCcdLigandCcd LigandCcd = "ligand_ccd"` - `Value string` CCD code (e.g., ATP, ADP) - `type ProteinLibraryScreenStopResponseInputTargetNoTemplateTargetResponseEntityLigandSmilesEntityResponse struct{…}` - `ChainIDs []string` Chain IDs for this ligand - `Type LigandSmiles` - `const LigandSmilesLigandSmiles LigandSmiles = "ligand_smiles"` - `Value string` SMILES string representing the ligand - `Type NoTemplate` - `const NoTemplateNoTemplate NoTemplate = "no_template"` - `Bonds []ProteinLibraryScreenStopResponseInputTargetNoTemplateTargetResponseBond` Covalent bond constraints between atoms in the target complex. Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `Atom1 ProteinLibraryScreenStopResponseInputTargetNoTemplateTargetResponseBondAtom1Union` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type ProteinLibraryScreenStopResponseInputTargetNoTemplateTargetResponseBondAtom1LigandAtomResponse struct{…}` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `AtomName string` Standardized atom name (verifiable in CIF file on RCSB). Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead. - `ChainID string` Chain ID containing the atom - `Type LigandAtom` - `const LigandAtomLigandAtom LigandAtom = "ligand_atom"` - `type ProteinLibraryScreenStopResponseInputTargetNoTemplateTargetResponseBondAtom1PolymerAtomResponse struct{…}` - `AtomName string` Standardized atom name (verifiable in CIF file on RCSB) - `ChainID string` Chain ID containing the atom - `ResidueIndex int64` 0-based residue index - `Type PolymerAtom` - `const PolymerAtomPolymerAtom PolymerAtom = "polymer_atom"` - `Atom2 ProteinLibraryScreenStopResponseInputTargetNoTemplateTargetResponseBondAtom2Union` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type ProteinLibraryScreenStopResponseInputTargetNoTemplateTargetResponseBondAtom2LigandAtomResponse struct{…}` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `AtomName string` Standardized atom name (verifiable in CIF file on RCSB). Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead. - `ChainID string` Chain ID containing the atom - `Type LigandAtom` - `const LigandAtomLigandAtom LigandAtom = "ligand_atom"` - `type ProteinLibraryScreenStopResponseInputTargetNoTemplateTargetResponseBondAtom2PolymerAtomResponse struct{…}` - `AtomName string` Standardized atom name (verifiable in CIF file on RCSB) - `ChainID string` Chain ID containing the atom - `ResidueIndex int64` 0-based residue index - `Type PolymerAtom` - `const PolymerAtomPolymerAtom PolymerAtom = "polymer_atom"` - `Constraints []ProteinLibraryScreenStopResponseInputTargetNoTemplateTargetResponseConstraintUnion` Structural constraints (pocket and contact). Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `type ProteinLibraryScreenStopResponseInputTargetNoTemplateTargetResponseConstraintPocketConstraintResponse struct{…}` Constrains the binder to interact with specific pocket residues on the target. - `BinderChainID string` Chain ID of the binder molecule - `ContactResidues map[string, []int64]` 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. - `MaxDistanceAngstrom float64` Maximum allowed distance in Angstroms between binder and pocket residues. Typical range: 4-8 A. - `Type Pocket` - `const PocketPocket Pocket = "pocket"` - `Force bool` Whether to force the constraint - `type ProteinLibraryScreenStopResponseInputTargetNoTemplateTargetResponseConstraintContactConstraintResponse struct{…}` Contact constraint between two tokens. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `MaxDistanceAngstrom float64` Maximum distance in Angstroms - `Token1 ProteinLibraryScreenStopResponseInputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken1Union` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type ProteinLibraryScreenStopResponseInputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken1PolymerContactTokenResponse struct{…}` - `ChainID string` Chain ID - `ResidueIndex int64` 0-based residue index - `Type PolymerContact` - `const PolymerContactPolymerContact PolymerContact = "polymer_contact"` - `type ProteinLibraryScreenStopResponseInputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken1LigandContactTokenResponse struct{…}` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `AtomName string` Atom name. Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead. - `ChainID string` Chain ID - `Type LigandContact` - `const LigandContactLigandContact LigandContact = "ligand_contact"` - `Token2 ProteinLibraryScreenStopResponseInputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken2Union` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type ProteinLibraryScreenStopResponseInputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken2PolymerContactTokenResponse struct{…}` - `ChainID string` Chain ID - `ResidueIndex int64` 0-based residue index - `Type PolymerContact` - `const PolymerContactPolymerContact PolymerContact = "polymer_contact"` - `type ProteinLibraryScreenStopResponseInputTargetNoTemplateTargetResponseConstraintContactConstraintResponseToken2LigandContactTokenResponse struct{…}` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `AtomName string` Atom name. Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead. - `ChainID string` Chain ID - `Type LigandContact` - `const LigandContactLigandContact LigandContact = "ligand_contact"` - `Type Contact` - `const ContactContact Contact = "contact"` - `Force bool` Whether to force the constraint - `EpitopeLigandChains []string` Chain IDs of ligand entities that are part of the binding epitope. Ligands are marked as epitope in full (no residue-level selection). - `EpitopeResidues map[string, []int64]` 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 ProteinLibraryScreenStopResponseProgress` - `NumProteinsFailed int64` Number of accepted proteins that reached terminal failure during screening. - `NumProteinsScreened int64` Number of accepted proteins that produced usable screening results. - `TotalProteinsToScreen int64` Total number of proteins accepted into the screening run. - `LatestResultID string` ID of the latest result - `StartedAt Time` - `Status ProteinLibraryScreenStopResponseStatus` - `const ProteinLibraryScreenStopResponseStatusPending ProteinLibraryScreenStopResponseStatus = "pending"` - `const ProteinLibraryScreenStopResponseStatusRunning ProteinLibraryScreenStopResponseStatus = "running"` - `const ProteinLibraryScreenStopResponseStatusSucceeded ProteinLibraryScreenStopResponseStatus = "succeeded"` - `const ProteinLibraryScreenStopResponseStatusFailed ProteinLibraryScreenStopResponseStatus = "failed"` - `const ProteinLibraryScreenStopResponseStatusStopped ProteinLibraryScreenStopResponseStatus = "stopped"` - `StoppedAt Time` - `WorkspaceID string` Workspace ID - `IdempotencyKey string` Client-provided idempotency key ### Example ```go package main import ( "context" "fmt" "github.com/boltz-bio/boltz-api-go" "github.com/boltz-bio/boltz-api-go/option" ) func main() { client := boltzapi.NewClient( option.WithAPIKey("My API Key"), ) response, err := client.Protein.LibraryScreen.Stop(context.TODO(), "id") if err != nil { panic(err.Error()) } fmt.Printf("%+v\n", response.ID) } ``` ## Delete Data `client.Protein.LibraryScreen.DeleteData(ctx, id) (*ProteinLibraryScreenDeleteDataResponse, error)` **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 string` ### Returns - `type ProteinLibraryScreenDeleteDataResponse struct{…}` - `ID string` ID of the resource whose data was deleted - `DataDeleted bool` - `const ProteinLibraryScreenDeleteDataResponseDataDeletedTrue ProteinLibraryScreenDeleteDataResponseDataDeleted = true` - `DataDeletedAt Time` When the data was deleted ### Example ```go package main import ( "context" "fmt" "github.com/boltz-bio/boltz-api-go" "github.com/boltz-bio/boltz-api-go/option" ) func main() { client := boltzapi.NewClient( option.WithAPIKey("My API Key"), ) response, err := client.Protein.LibraryScreen.DeleteData(context.TODO(), "id") if err != nil { panic(err.Error()) } fmt.Printf("%+v\n", response.ID) } ``` ## Estimate Cost `client.Protein.LibraryScreen.EstimateCost(ctx, body) (*ProteinLibraryScreenEstimateCostResponse, error)` **post** `/compute/v1/protein/library-screen/estimate-cost` Estimate the cost of a protein library screen without creating any resource or consuming GPU. ### Parameters - `body ProteinLibraryScreenEstimateCostParams` - `Proteins param.Field[[]ProteinLibraryScreenEstimateCostParamsProtein]` List of protein entries to screen. - `Entities []ProteinLibraryScreenEstimateCostParamsProteinEntityUnion` Entities that make up this protein complex - `type ProteinLibraryScreenEstimateCostParamsProteinEntityProteinEntity struct{…}` - `ChainIDs []string` Chain IDs for this entity - `Type Protein` - `const ProteinProtein Protein = "protein"` - `Value string` Amino acid sequence (one-letter codes) - `Cyclic bool` Whether the sequence is cyclic - `Modifications []ProteinLibraryScreenEstimateCostParamsProteinEntityProteinEntityModificationUnion` Post-translational modifications. Optional; defaults to an empty list when omitted. - `type ProteinLibraryScreenEstimateCostParamsProteinEntityProteinEntityModificationCcdModification struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Ccd` - `const CcdCcd Ccd = "ccd"` - `Value string` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `type ProteinLibraryScreenEstimateCostParamsProteinEntityProteinEntityModificationSmilesModification struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Smiles` - `const SmilesSmiles Smiles = "smiles"` - `Value string` SMILES string for the modification - `type ProteinLibraryScreenEstimateCostParamsProteinEntityRnaEntity struct{…}` - `ChainIDs []string` Chain IDs for this entity - `Type Rna` - `const RnaRna Rna = "rna"` - `Value string` RNA nucleotide sequence (A, C, G, U, N) - `Cyclic bool` Whether the sequence is cyclic - `Modifications []ProteinLibraryScreenEstimateCostParamsProteinEntityRnaEntityModificationUnion` Chemical modifications. Optional; defaults to an empty list when omitted. - `type ProteinLibraryScreenEstimateCostParamsProteinEntityRnaEntityModificationCcdModification struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Ccd` - `const CcdCcd Ccd = "ccd"` - `Value string` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `type ProteinLibraryScreenEstimateCostParamsProteinEntityRnaEntityModificationSmilesModification struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Smiles` - `const SmilesSmiles Smiles = "smiles"` - `Value string` SMILES string for the modification - `type ProteinLibraryScreenEstimateCostParamsProteinEntityDnaEntity struct{…}` - `ChainIDs []string` Chain IDs for this entity - `Type Dna` - `const DnaDna Dna = "dna"` - `Value string` DNA nucleotide sequence (A, C, G, T, N) - `Cyclic bool` Whether the sequence is cyclic - `Modifications []ProteinLibraryScreenEstimateCostParamsProteinEntityDnaEntityModificationUnion` Chemical modifications. Optional; defaults to an empty list when omitted. - `type ProteinLibraryScreenEstimateCostParamsProteinEntityDnaEntityModificationCcdModification struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Ccd` - `const CcdCcd Ccd = "ccd"` - `Value string` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `type ProteinLibraryScreenEstimateCostParamsProteinEntityDnaEntityModificationSmilesModification struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Smiles` - `const SmilesSmiles Smiles = "smiles"` - `Value string` SMILES string for the modification - `type ProteinLibraryScreenEstimateCostParamsProteinEntityLigandCcdEntity struct{…}` - `ChainIDs []string` Chain IDs for this ligand - `Type LigandCcd` - `const LigandCcdLigandCcd LigandCcd = "ligand_ccd"` - `Value string` CCD code (e.g., ATP, ADP) - `type ProteinLibraryScreenEstimateCostParamsProteinEntityLigandSmilesEntity struct{…}` - `ChainIDs []string` Chain IDs for this ligand - `Type LigandSmiles` - `const LigandSmilesLigandSmiles LigandSmiles = "ligand_smiles"` - `Value string` SMILES string representing the ligand - `ID string` Optional client-provided identifier for this entry - `Target param.Field[ProteinLibraryScreenEstimateCostParamsTargetUnion]` Target specification (structure template or template-free) - `type ProteinLibraryScreenEstimateCostParamsTargetStructureTemplateTarget struct{…}` Target defined by an uploaded 3D structure (CIF or PDB file). Only chains included in chain_selection are used. - `ChainSelection map[string, ProteinLibraryScreenEstimateCostParamsTargetStructureTemplateTargetChainSelectionUnion]` 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. - `type ProteinLibraryScreenEstimateCostParamsTargetStructureTemplateTargetChainSelectionStructureTemplateTargetPolymerChainSpec struct{…}` Per-chain specification for a polymer (protein/RNA/DNA) chain in a structure template target. - `ChainType Polymer` - `const PolymerPolymer Polymer = "polymer"` - `CropResidues ProteinLibraryScreenEstimateCostParamsTargetStructureTemplateTargetChainSelectionStructureTemplateTargetPolymerChainSpecCropResiduesUnion` 0-indexed residue indices to retain from this chain, or 'all' to keep all residues. Residues not listed are excluded from the engine run. - `type ProteinLibraryScreenEstimateCostParamsTargetStructureTemplateTargetChainSelectionStructureTemplateTargetPolymerChainSpecCropResiduesArray []int64` 0-indexed residue indices to keep - `type All string` - `const AllAll All = "all"` - `EpitopeResidues []int64` 0-indexed residue indices where binder contact is desired (the epitope). All indices must be present in crop_residues. - `FlexibleResidues []int64` 0-indexed residue indices allowed to move during design (e.g. flexible loop regions). All indices must be present in crop_residues. - `type ProteinLibraryScreenEstimateCostParamsTargetStructureTemplateTargetChainSelectionStructureTemplateTargetLigandChainSpec struct{…}` Per-chain specification for a ligand chain in a structure template target. The full ligand is always included. - `ChainType Ligand` - `const LigandLigand Ligand = "ligand"` - `Structure ProteinLibraryScreenEstimateCostParamsTargetStructureTemplateTargetStructureUnion` How to provide a CIF structure file. URLs are auto-detected; base64 uploads must use chemical/x-cif media type. - `type ProteinLibraryScreenEstimateCostParamsTargetStructureTemplateTargetStructureURLSource struct{…}` - `Type URL` - `const URLURL URL = "url"` - `URL string` - `type ProteinLibraryScreenEstimateCostParamsTargetStructureTemplateTargetStructureCifBase64Source struct{…}` - `Data string` Base64-encoded CIF file contents - `MediaType ChemicalXCif` Must be chemical/x-cif for CIF files - `const ChemicalXCifChemicalXCif ChemicalXCif = "chemical/x-cif"` - `Type Base64` - `const Base64Base64 Base64 = "base64"` - `Type StructureTemplate` - `const StructureTemplateStructureTemplate StructureTemplate = "structure_template"` - `type ProteinLibraryScreenEstimateCostParamsTargetNoTemplateTarget struct{…}` Target defined by sequences only, without a 3D structure template - `Entities []ProteinLibraryScreenEstimateCostParamsTargetNoTemplateTargetEntityUnion` Entities (proteins, RNA, DNA, ligands) defining the target complex. - `type ProteinLibraryScreenEstimateCostParamsTargetNoTemplateTargetEntityProteinEntity struct{…}` - `ChainIDs []string` Chain IDs for this entity - `Type Protein` - `const ProteinProtein Protein = "protein"` - `Value string` Amino acid sequence (one-letter codes) - `Cyclic bool` Whether the sequence is cyclic - `Modifications []ProteinLibraryScreenEstimateCostParamsTargetNoTemplateTargetEntityProteinEntityModificationUnion` Post-translational modifications. Optional; defaults to an empty list when omitted. - `type ProteinLibraryScreenEstimateCostParamsTargetNoTemplateTargetEntityProteinEntityModificationCcdModification struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Ccd` - `const CcdCcd Ccd = "ccd"` - `Value string` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `type ProteinLibraryScreenEstimateCostParamsTargetNoTemplateTargetEntityProteinEntityModificationSmilesModification struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Smiles` - `const SmilesSmiles Smiles = "smiles"` - `Value string` SMILES string for the modification - `type ProteinLibraryScreenEstimateCostParamsTargetNoTemplateTargetEntityRnaEntity struct{…}` - `ChainIDs []string` Chain IDs for this entity - `Type Rna` - `const RnaRna Rna = "rna"` - `Value string` RNA nucleotide sequence (A, C, G, U, N) - `Cyclic bool` Whether the sequence is cyclic - `Modifications []ProteinLibraryScreenEstimateCostParamsTargetNoTemplateTargetEntityRnaEntityModificationUnion` Chemical modifications. Optional; defaults to an empty list when omitted. - `type ProteinLibraryScreenEstimateCostParamsTargetNoTemplateTargetEntityRnaEntityModificationCcdModification struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Ccd` - `const CcdCcd Ccd = "ccd"` - `Value string` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `type ProteinLibraryScreenEstimateCostParamsTargetNoTemplateTargetEntityRnaEntityModificationSmilesModification struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Smiles` - `const SmilesSmiles Smiles = "smiles"` - `Value string` SMILES string for the modification - `type ProteinLibraryScreenEstimateCostParamsTargetNoTemplateTargetEntityDnaEntity struct{…}` - `ChainIDs []string` Chain IDs for this entity - `Type Dna` - `const DnaDna Dna = "dna"` - `Value string` DNA nucleotide sequence (A, C, G, T, N) - `Cyclic bool` Whether the sequence is cyclic - `Modifications []ProteinLibraryScreenEstimateCostParamsTargetNoTemplateTargetEntityDnaEntityModificationUnion` Chemical modifications. Optional; defaults to an empty list when omitted. - `type ProteinLibraryScreenEstimateCostParamsTargetNoTemplateTargetEntityDnaEntityModificationCcdModification struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Ccd` - `const CcdCcd Ccd = "ccd"` - `Value string` CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for phosphoserine) - `type ProteinLibraryScreenEstimateCostParamsTargetNoTemplateTargetEntityDnaEntityModificationSmilesModification struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Smiles` - `const SmilesSmiles Smiles = "smiles"` - `Value string` SMILES string for the modification - `type ProteinLibraryScreenEstimateCostParamsTargetNoTemplateTargetEntityLigandCcdEntity struct{…}` - `ChainIDs []string` Chain IDs for this ligand - `Type LigandCcd` - `const LigandCcdLigandCcd LigandCcd = "ligand_ccd"` - `Value string` CCD code (e.g., ATP, ADP) - `type ProteinLibraryScreenEstimateCostParamsTargetNoTemplateTargetEntityLigandSmilesEntity struct{…}` - `ChainIDs []string` Chain IDs for this ligand - `Type LigandSmiles` - `const LigandSmilesLigandSmiles LigandSmiles = "ligand_smiles"` - `Value string` SMILES string representing the ligand - `Type NoTemplate` - `const NoTemplateNoTemplate NoTemplate = "no_template"` - `Bonds []ProteinLibraryScreenEstimateCostParamsTargetNoTemplateTargetBond` Covalent bond constraints between atoms in the target complex. Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `Atom1 ProteinLibraryScreenEstimateCostParamsTargetNoTemplateTargetBondAtom1Union` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type ProteinLibraryScreenEstimateCostParamsTargetNoTemplateTargetBondAtom1LigandAtom struct{…}` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `AtomName string` Standardized atom name (verifiable in CIF file on RCSB). Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead. - `ChainID string` Chain ID containing the atom - `Type LigandAtom` - `const LigandAtomLigandAtom LigandAtom = "ligand_atom"` - `type ProteinLibraryScreenEstimateCostParamsTargetNoTemplateTargetBondAtom1PolymerAtom struct{…}` - `AtomName string` Standardized atom name (verifiable in CIF file on RCSB) - `ChainID string` Chain ID containing the atom - `ResidueIndex int64` 0-based residue index - `Type PolymerAtom` - `const PolymerAtomPolymerAtom PolymerAtom = "polymer_atom"` - `Atom2 ProteinLibraryScreenEstimateCostParamsTargetNoTemplateTargetBondAtom2Union` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type ProteinLibraryScreenEstimateCostParamsTargetNoTemplateTargetBondAtom2LigandAtom struct{…}` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `AtomName string` Standardized atom name (verifiable in CIF file on RCSB). Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead. - `ChainID string` Chain ID containing the atom - `Type LigandAtom` - `const LigandAtomLigandAtom LigandAtom = "ligand_atom"` - `type ProteinLibraryScreenEstimateCostParamsTargetNoTemplateTargetBondAtom2PolymerAtom struct{…}` - `AtomName string` Standardized atom name (verifiable in CIF file on RCSB) - `ChainID string` Chain ID containing the atom - `ResidueIndex int64` 0-based residue index - `Type PolymerAtom` - `const PolymerAtomPolymerAtom PolymerAtom = "polymer_atom"` - `Constraints []ProteinLibraryScreenEstimateCostParamsTargetNoTemplateTargetConstraintUnion` Structural constraints (pocket and contact). Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `type ProteinLibraryScreenEstimateCostParamsTargetNoTemplateTargetConstraintPocketConstraint struct{…}` Constrains the binder to interact with specific pocket residues on the target. - `BinderChainID string` Chain ID of the binder molecule - `ContactResidues map[string, []int64]` 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. - `MaxDistanceAngstrom float64` Maximum allowed distance in Angstroms between binder and pocket residues. Typical range: 4-8 A. - `Type Pocket` - `const PocketPocket Pocket = "pocket"` - `Force bool` Whether to force the constraint - `type ProteinLibraryScreenEstimateCostParamsTargetNoTemplateTargetConstraintContactConstraint struct{…}` Contact constraint between two tokens. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `MaxDistanceAngstrom float64` Maximum distance in Angstroms - `Token1 ProteinLibraryScreenEstimateCostParamsTargetNoTemplateTargetConstraintContactConstraintToken1Union` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type ProteinLibraryScreenEstimateCostParamsTargetNoTemplateTargetConstraintContactConstraintToken1PolymerContactToken struct{…}` - `ChainID string` Chain ID - `ResidueIndex int64` 0-based residue index - `Type PolymerContact` - `const PolymerContactPolymerContact PolymerContact = "polymer_contact"` - `type ProteinLibraryScreenEstimateCostParamsTargetNoTemplateTargetConstraintContactConstraintToken1LigandContactToken struct{…}` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `AtomName string` Atom name. Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead. - `ChainID string` Chain ID - `Type LigandContact` - `const LigandContactLigandContact LigandContact = "ligand_contact"` - `Token2 ProteinLibraryScreenEstimateCostParamsTargetNoTemplateTargetConstraintContactConstraintToken2Union` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type ProteinLibraryScreenEstimateCostParamsTargetNoTemplateTargetConstraintContactConstraintToken2PolymerContactToken struct{…}` - `ChainID string` Chain ID - `ResidueIndex int64` 0-based residue index - `Type PolymerContact` - `const PolymerContactPolymerContact PolymerContact = "polymer_contact"` - `type ProteinLibraryScreenEstimateCostParamsTargetNoTemplateTargetConstraintContactConstraintToken2LigandContactToken struct{…}` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `AtomName string` Atom name. Atom-level references to ligand_smiles entities are currently unsupported; use ligand_ccd instead. - `ChainID string` Chain ID - `Type LigandContact` - `const LigandContactLigandContact LigandContact = "ligand_contact"` - `Type Contact` - `const ContactContact Contact = "contact"` - `Force bool` Whether to force the constraint - `EpitopeLigandChains []string` Chain IDs of ligand entities that are part of the binding epitope. Ligands are marked as epitope in full (no residue-level selection). - `EpitopeResidues map[string, []int64]` 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. - `IdempotencyKey param.Field[string]` Client-provided key to prevent duplicate submissions on retries - `WorkspaceID param.Field[string]` Target workspace ID (admin keys only; ignored for workspace keys) ### Returns - `type ProteinLibraryScreenEstimateCostResponse struct{…}` Estimate response with monetary values encoded as decimal strings to preserve precision. - `Breakdown ProteinLibraryScreenEstimateCostResponseBreakdown` Cost breakdown for the billed application. - `Application ProteinLibraryScreenEstimateCostResponseBreakdownApplication` - `const ProteinLibraryScreenEstimateCostResponseBreakdownApplicationStructureAndBinding ProteinLibraryScreenEstimateCostResponseBreakdownApplication = "structure_and_binding"` - `const ProteinLibraryScreenEstimateCostResponseBreakdownApplicationSmallMoleculeDesign ProteinLibraryScreenEstimateCostResponseBreakdownApplication = "small_molecule_design"` - `const ProteinLibraryScreenEstimateCostResponseBreakdownApplicationSmallMoleculeLibraryScreen ProteinLibraryScreenEstimateCostResponseBreakdownApplication = "small_molecule_library_screen"` - `const ProteinLibraryScreenEstimateCostResponseBreakdownApplicationProteinDesign ProteinLibraryScreenEstimateCostResponseBreakdownApplication = "protein_design"` - `const ProteinLibraryScreenEstimateCostResponseBreakdownApplicationProteinLibraryScreen ProteinLibraryScreenEstimateCostResponseBreakdownApplication = "protein_library_screen"` - `const ProteinLibraryScreenEstimateCostResponseBreakdownApplicationAdme ProteinLibraryScreenEstimateCostResponseBreakdownApplication = "adme"` - `CostPerUnitUsd 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. - `NumUnits int64` 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` - `EstimatedCostUsd string` Estimated total cost as a decimal string ### Example ```go package main import ( "context" "fmt" "github.com/boltz-bio/boltz-api-go" "github.com/boltz-bio/boltz-api-go/option" ) func main() { client := boltzapi.NewClient( option.WithAPIKey("My API Key"), ) response, err := client.Protein.LibraryScreen.EstimateCost(context.TODO(), boltzapi.ProteinLibraryScreenEstimateCostParams{ Proteins: []boltzapi.ProteinLibraryScreenEstimateCostParamsProtein{boltzapi.ProteinLibraryScreenEstimateCostParamsProtein{ Entities: []boltzapi.ProteinLibraryScreenEstimateCostParamsProteinEntityUnion{boltzapi.ProteinLibraryScreenEstimateCostParamsProteinEntityUnion{ OfProteinLibraryScreenEstimateCostsProteinEntityProteinEntity: &boltzapi.ProteinLibraryScreenEstimateCostParamsProteinEntityProteinEntity{ ChainIDs: []string{"string"}, Value: "value", }, }}, }}, Target: boltzapi.ProteinLibraryScreenEstimateCostParamsTargetUnion{ OfProteinLibraryScreenEstimateCostsTargetStructureTemplateTarget: &boltzapi.ProteinLibraryScreenEstimateCostParamsTargetStructureTemplateTarget{ ChainSelection: map[string]boltzapi.ProteinLibraryScreenEstimateCostParamsTargetStructureTemplateTargetChainSelectionUnion{ "A": boltzapi.ProteinLibraryScreenEstimateCostParamsTargetStructureTemplateTargetChainSelectionUnion{ OfProteinLibraryScreenEstimateCostsTargetStructureTemplateTargetChainSelectionStructureTemplateTargetPolymerChainSpec: &boltzapi.ProteinLibraryScreenEstimateCostParamsTargetStructureTemplateTargetChainSelectionStructureTemplateTargetPolymerChainSpec{ CropResidues: boltzapi.ProteinLibraryScreenEstimateCostParamsTargetStructureTemplateTargetChainSelectionStructureTemplateTargetPolymerChainSpecCropResiduesUnion{ OfIntArray: []int64{0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12}, }, }, }, }, Structure: boltzapi.ProteinLibraryScreenEstimateCostParamsTargetStructureTemplateTargetStructureUnion{ OfProteinLibraryScreenEstimateCostsTargetStructureTemplateTargetStructureURLSource: &boltzapi.ProteinLibraryScreenEstimateCostParamsTargetStructureTemplateTargetStructureURLSource{ URL: "https://example.com", }, }, }, }, }) if err != nil { panic(err.Error()) } fmt.Printf("%+v\n", response.Breakdown) } ```