# Library Screen ## Start `client.SmallMolecule.LibraryScreen.Start(ctx, body) (*SmallMoleculeLibraryScreenStartResponse, error)` **post** `/compute/v1/small-molecule/library-screen` Screen a set of small molecule candidates against a protein target ### Parameters - `body SmallMoleculeLibraryScreenStartParams` - `Molecules param.Field[[]SmallMoleculeLibraryScreenStartParamsMolecule]` List of small molecules to screen. - `Smiles string` SMILES string of the molecule - `ID string` Optional identifier for this molecule - `Target param.Field[SmallMoleculeLibraryScreenStartParamsTarget]` Target protein with binding pocket for small molecule design or screening - `Entities []SmallMoleculeLibraryScreenStartParamsTargetEntity` Protein entities defining the target structure. Each entity represents a protein chain. - `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 []SmallMoleculeLibraryScreenStartParamsTargetEntityModificationUnion` Post-translational modifications. Optional; defaults to an empty list when omitted. - `type SmallMoleculeLibraryScreenStartParamsTargetEntityModificationCcdModification 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 SmallMoleculeLibraryScreenStartParamsTargetEntityModificationSmilesModification struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Smiles` - `const SmilesSmiles Smiles = "smiles"` - `Value string` SMILES string for the modification - `Bonds []SmallMoleculeLibraryScreenStartParamsTargetBond` Covalent bond constraints between atoms in the target complex. Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `Atom1 SmallMoleculeLibraryScreenStartParamsTargetBondAtom1Union` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type SmallMoleculeLibraryScreenStartParamsTargetBondAtom1LigandAtom 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 SmallMoleculeLibraryScreenStartParamsTargetBondAtom1PolymerAtom 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 SmallMoleculeLibraryScreenStartParamsTargetBondAtom2Union` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type SmallMoleculeLibraryScreenStartParamsTargetBondAtom2LigandAtom 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 SmallMoleculeLibraryScreenStartParamsTargetBondAtom2PolymerAtom 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 []SmallMoleculeLibraryScreenStartParamsTargetConstraintUnion` Structural constraints (pocket and contact). Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `type SmallMoleculeLibraryScreenStartParamsTargetConstraintPocketConstraint 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 SmallMoleculeLibraryScreenStartParamsTargetConstraintContactConstraint 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 SmallMoleculeLibraryScreenStartParamsTargetConstraintContactConstraintToken1Union` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type SmallMoleculeLibraryScreenStartParamsTargetConstraintContactConstraintToken1PolymerContactToken struct{…}` - `ChainID string` Chain ID - `ResidueIndex int64` 0-based residue index - `Type PolymerContact` - `const PolymerContactPolymerContact PolymerContact = "polymer_contact"` - `type SmallMoleculeLibraryScreenStartParamsTargetConstraintContactConstraintToken1LigandContactToken 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 SmallMoleculeLibraryScreenStartParamsTargetConstraintContactConstraintToken2Union` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type SmallMoleculeLibraryScreenStartParamsTargetConstraintContactConstraintToken2PolymerContactToken struct{…}` - `ChainID string` Chain ID - `ResidueIndex int64` 0-based residue index - `Type PolymerContact` - `const PolymerContactPolymerContact PolymerContact = "polymer_contact"` - `type SmallMoleculeLibraryScreenStartParamsTargetConstraintContactConstraintToken2LigandContactToken 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 - `PocketResidues 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 binding pocket on that chain. When provided, these residues guide pocket extraction and add a derived pocket constraint during affinity predictions. That derived constraint remains separate from any explicit pocket constraints in target.constraints. When omitted, the model auto-detects the pocket. - `ReferenceLigands []string` Reference ligands as SMILES strings that help the model identify the binding pocket. When omitted, a set of drug-like default ligands is used for pocket detection. - `IdempotencyKey param.Field[string]` Client-provided key to prevent duplicate submissions on retries - `MoleculeFilters param.Field[SmallMoleculeLibraryScreenStartParamsMoleculeFilters]` Molecule filtering configuration. Controls both Boltz built-in SMARTS filtering and custom filters. - `BoltzSmartsCatalogFilterLevel SmallMoleculeLibraryScreenStartParamsMoleculeFiltersBoltzSmartsCatalogFilterLevel` Controls the stringency of Boltz's built-in SMARTS structural alert filtering, which removes molecules matching known problematic substructures. 'recommended' (default): applies a curated set of alerts balancing safety and hit rate. 'extra': adds additional alerts beyond the recommended set for stricter filtering. 'aggressive': applies the most comprehensive alert set — may reject viable molecules. 'disabled': turns off Boltz SMARTS filtering entirely; only custom_filters will be applied. - `const SmallMoleculeLibraryScreenStartParamsMoleculeFiltersBoltzSmartsCatalogFilterLevelRecommended SmallMoleculeLibraryScreenStartParamsMoleculeFiltersBoltzSmartsCatalogFilterLevel = "recommended"` - `const SmallMoleculeLibraryScreenStartParamsMoleculeFiltersBoltzSmartsCatalogFilterLevelExtra SmallMoleculeLibraryScreenStartParamsMoleculeFiltersBoltzSmartsCatalogFilterLevel = "extra"` - `const SmallMoleculeLibraryScreenStartParamsMoleculeFiltersBoltzSmartsCatalogFilterLevelAggressive SmallMoleculeLibraryScreenStartParamsMoleculeFiltersBoltzSmartsCatalogFilterLevel = "aggressive"` - `const SmallMoleculeLibraryScreenStartParamsMoleculeFiltersBoltzSmartsCatalogFilterLevelDisabled SmallMoleculeLibraryScreenStartParamsMoleculeFiltersBoltzSmartsCatalogFilterLevel = "disabled"` - `CustomFilters []SmallMoleculeLibraryScreenStartParamsMoleculeFiltersCustomFilterUnion` Custom filters to apply. Molecules must pass all filters (AND logic). - `type SmallMoleculeLibraryScreenStartParamsMoleculeFiltersCustomFilterLipinskiFilter struct{…}` Lipinski's Rule of Five filter. Rejects molecules that violate drug-likeness criteria based on molecular weight, LogP, hydrogen bond donors, and hydrogen bond acceptors. - `MaxHba float64` Maximum number of hydrogen bond acceptors. Lipinski threshold: 10 - `MaxHbd float64` Maximum number of hydrogen bond donors. Lipinski threshold: 5 - `MaxLogp float64` Maximum LogP. Lipinski threshold: 5 - `MaxMw float64` Maximum molecular weight (Da). Lipinski threshold: 500 - `Type LipinskiFilter` - `const LipinskiFilterLipinskiFilter LipinskiFilter = "lipinski_filter"` - `AllowSingleViolation bool` If true, one rule violation is allowed (classic Rule of Five). Defaults to false (all rules must pass). - `type SmallMoleculeLibraryScreenStartParamsMoleculeFiltersCustomFilterRdkitDescriptorFilter struct{…}` Filter molecules by RDKit molecular descriptors. Each descriptor is constrained to a min/max range. Only descriptors you provide are checked — omitted descriptors are unconstrained. - `Type RdkitDescriptorFilter` - `const RdkitDescriptorFilterRdkitDescriptorFilter RdkitDescriptorFilter = "rdkit_descriptor_filter"` - `FractionCsp3 SmallMoleculeLibraryScreenStartParamsMoleculeFiltersCustomFilterRdkitDescriptorFilterFractionCsp3` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `MolLogp SmallMoleculeLibraryScreenStartParamsMoleculeFiltersCustomFilterRdkitDescriptorFilterMolLogp` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `MolWt SmallMoleculeLibraryScreenStartParamsMoleculeFiltersCustomFilterRdkitDescriptorFilterMolWt` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumAromaticRings SmallMoleculeLibraryScreenStartParamsMoleculeFiltersCustomFilterRdkitDescriptorFilterNumAromaticRings` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumHAcceptors SmallMoleculeLibraryScreenStartParamsMoleculeFiltersCustomFilterRdkitDescriptorFilterNumHAcceptors` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumHDonors SmallMoleculeLibraryScreenStartParamsMoleculeFiltersCustomFilterRdkitDescriptorFilterNumHDonors` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumHeteroatoms SmallMoleculeLibraryScreenStartParamsMoleculeFiltersCustomFilterRdkitDescriptorFilterNumHeteroatoms` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumRings SmallMoleculeLibraryScreenStartParamsMoleculeFiltersCustomFilterRdkitDescriptorFilterNumRings` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumRotatableBonds SmallMoleculeLibraryScreenStartParamsMoleculeFiltersCustomFilterRdkitDescriptorFilterNumRotatableBonds` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `Tpsa SmallMoleculeLibraryScreenStartParamsMoleculeFiltersCustomFilterRdkitDescriptorFilterTpsa` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `type SmallMoleculeLibraryScreenStartParamsMoleculeFiltersCustomFilterSmartsCustomFilter struct{…}` Filter molecules by custom SMARTS patterns. Molecules matching any pattern are rejected. - `Patterns []string` SMARTS patterns. Molecules matching any pattern are rejected. - `Type SmartsCustomFilter` - `const SmartsCustomFilterSmartsCustomFilter SmartsCustomFilter = "smarts_custom_filter"` - `type SmallMoleculeLibraryScreenStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilter struct{…}` Filter molecules using a predefined SMARTS catalog of structural alerts. - `Catalog SmallMoleculeLibraryScreenStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog` Predefined SMARTS catalog to apply. PAINS, BRENK, ChEMBL, and NIH catalogs reject known problematic substructures. - `const SmallMoleculeLibraryScreenStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogPains SmallMoleculeLibraryScreenStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "PAINS"` - `const SmallMoleculeLibraryScreenStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogPainsA SmallMoleculeLibraryScreenStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "PAINS_A"` - `const SmallMoleculeLibraryScreenStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogPainsB SmallMoleculeLibraryScreenStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "PAINS_B"` - `const SmallMoleculeLibraryScreenStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogPainsC SmallMoleculeLibraryScreenStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "PAINS_C"` - `const SmallMoleculeLibraryScreenStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogBrenk SmallMoleculeLibraryScreenStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "BRENK"` - `const SmallMoleculeLibraryScreenStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogChembl SmallMoleculeLibraryScreenStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "CHEMBL"` - `const SmallMoleculeLibraryScreenStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogChemblBms SmallMoleculeLibraryScreenStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "CHEMBL_BMS"` - `const SmallMoleculeLibraryScreenStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogChemblDundee SmallMoleculeLibraryScreenStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "CHEMBL_Dundee"` - `const SmallMoleculeLibraryScreenStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogChemblGlaxo SmallMoleculeLibraryScreenStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "CHEMBL_Glaxo"` - `const SmallMoleculeLibraryScreenStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogChemblInpharmatica SmallMoleculeLibraryScreenStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "CHEMBL_Inpharmatica"` - `const SmallMoleculeLibraryScreenStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogChemblLint SmallMoleculeLibraryScreenStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "CHEMBL_LINT"` - `const SmallMoleculeLibraryScreenStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogChemblMlsmr SmallMoleculeLibraryScreenStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "CHEMBL_MLSMR"` - `const SmallMoleculeLibraryScreenStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogChemblSureChEmbl SmallMoleculeLibraryScreenStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "CHEMBL_SureChEMBL"` - `const SmallMoleculeLibraryScreenStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogNih SmallMoleculeLibraryScreenStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "NIH"` - `Type SmartsCatalogFilter` - `const SmartsCatalogFilterSmartsCatalogFilter SmartsCatalogFilter = "smarts_catalog_filter"` - `type SmallMoleculeLibraryScreenStartParamsMoleculeFiltersCustomFilterSmilesRegexFilter struct{…}` Filter molecules by regex patterns on their SMILES representation. - `Patterns []string` Regex patterns applied to SMILES strings. Molecules matching any pattern are rejected. - `Type SmilesRegexFilter` - `const SmilesRegexFilterSmilesRegexFilter SmilesRegexFilter = "smiles_regex_filter"` - `WorkspaceID param.Field[string]` Target workspace ID (admin keys only; ignored for workspace keys) ### Returns - `type SmallMoleculeLibraryScreenStartResponse struct{…}` A small molecule library screening engine run - `ID string` Unique SmScreen 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 BoltzSmScreen` Engine used for small molecule library screen - `const BoltzSmScreenBoltzSmScreen BoltzSmScreen = "boltz-sm-screen"` - `EngineVersion string` Engine version used for small molecule library screen - `Error SmallMoleculeLibraryScreenStartResponseError` - `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 SmallMoleculeLibraryScreenStartResponseInput` Pipeline input (null if data deleted) - `Molecules SmallMoleculeLibraryScreenStartResponseInputMolecules` - `URL string` URL to download the file - `URLExpiresAt Time` When the presigned URL expires - `Target SmallMoleculeLibraryScreenStartResponseInputTarget` Target protein with binding pocket for small molecule design or screening - `Entities []SmallMoleculeLibraryScreenStartResponseInputTargetEntity` Protein entities defining the target structure. Each entity represents a protein chain. - `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 []SmallMoleculeLibraryScreenStartResponseInputTargetEntityModificationUnion` Post-translational modifications. Optional; defaults to an empty list when omitted. - `type SmallMoleculeLibraryScreenStartResponseInputTargetEntityModificationCcdModificationResponse 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 SmallMoleculeLibraryScreenStartResponseInputTargetEntityModificationSmilesModificationResponse struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Smiles` - `const SmilesSmiles Smiles = "smiles"` - `Value string` SMILES string for the modification - `Bonds []SmallMoleculeLibraryScreenStartResponseInputTargetBond` Covalent bond constraints between atoms in the target complex. Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `Atom1 SmallMoleculeLibraryScreenStartResponseInputTargetBondAtom1Union` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type SmallMoleculeLibraryScreenStartResponseInputTargetBondAtom1LigandAtomResponse 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 SmallMoleculeLibraryScreenStartResponseInputTargetBondAtom1PolymerAtomResponse 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 SmallMoleculeLibraryScreenStartResponseInputTargetBondAtom2Union` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type SmallMoleculeLibraryScreenStartResponseInputTargetBondAtom2LigandAtomResponse 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 SmallMoleculeLibraryScreenStartResponseInputTargetBondAtom2PolymerAtomResponse 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 []SmallMoleculeLibraryScreenStartResponseInputTargetConstraintUnion` Structural constraints (pocket and contact). Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `type SmallMoleculeLibraryScreenStartResponseInputTargetConstraintPocketConstraintResponse 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 SmallMoleculeLibraryScreenStartResponseInputTargetConstraintContactConstraintResponse 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 SmallMoleculeLibraryScreenStartResponseInputTargetConstraintContactConstraintResponseToken1Union` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type SmallMoleculeLibraryScreenStartResponseInputTargetConstraintContactConstraintResponseToken1PolymerContactTokenResponse struct{…}` - `ChainID string` Chain ID - `ResidueIndex int64` 0-based residue index - `Type PolymerContact` - `const PolymerContactPolymerContact PolymerContact = "polymer_contact"` - `type SmallMoleculeLibraryScreenStartResponseInputTargetConstraintContactConstraintResponseToken1LigandContactTokenResponse 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 SmallMoleculeLibraryScreenStartResponseInputTargetConstraintContactConstraintResponseToken2Union` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type SmallMoleculeLibraryScreenStartResponseInputTargetConstraintContactConstraintResponseToken2PolymerContactTokenResponse struct{…}` - `ChainID string` Chain ID - `ResidueIndex int64` 0-based residue index - `Type PolymerContact` - `const PolymerContactPolymerContact PolymerContact = "polymer_contact"` - `type SmallMoleculeLibraryScreenStartResponseInputTargetConstraintContactConstraintResponseToken2LigandContactTokenResponse 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 - `PocketResidues 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 binding pocket on that chain. When provided, these residues guide pocket extraction and add a derived pocket constraint during affinity predictions. That derived constraint remains separate from any explicit pocket constraints in target.constraints. When omitted, the model auto-detects the pocket. - `ReferenceLigands []string` Reference ligands as SMILES strings that help the model identify the binding pocket. When omitted, a set of drug-like default ligands is used for pocket detection. - `MoleculeFilters SmallMoleculeLibraryScreenStartResponseInputMoleculeFilters` Molecule filtering configuration. Controls both Boltz built-in SMARTS filtering and custom filters. - `BoltzSmartsCatalogFilterLevel SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel` Controls the stringency of Boltz's built-in SMARTS structural alert filtering, which removes molecules matching known problematic substructures. 'recommended' (default): applies a curated set of alerts balancing safety and hit rate. 'extra': adds additional alerts beyond the recommended set for stricter filtering. 'aggressive': applies the most comprehensive alert set — may reject viable molecules. 'disabled': turns off Boltz SMARTS filtering entirely; only custom_filters will be applied. - `const SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelRecommended SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel = "recommended"` - `const SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelExtra SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel = "extra"` - `const SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelAggressive SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel = "aggressive"` - `const SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelDisabled SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel = "disabled"` - `CustomFilters []SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersCustomFilterUnion` Custom filters to apply. Molecules must pass all filters (AND logic). - `type SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersCustomFilterLipinskiFilterResponse struct{…}` Lipinski's Rule of Five filter. Rejects molecules that violate drug-likeness criteria based on molecular weight, LogP, hydrogen bond donors, and hydrogen bond acceptors. - `MaxHba float64` Maximum number of hydrogen bond acceptors. Lipinski threshold: 10 - `MaxHbd float64` Maximum number of hydrogen bond donors. Lipinski threshold: 5 - `MaxLogp float64` Maximum LogP. Lipinski threshold: 5 - `MaxMw float64` Maximum molecular weight (Da). Lipinski threshold: 500 - `Type LipinskiFilter` - `const LipinskiFilterLipinskiFilter LipinskiFilter = "lipinski_filter"` - `AllowSingleViolation bool` If true, one rule violation is allowed (classic Rule of Five). Defaults to false (all rules must pass). - `type SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponse struct{…}` Filter molecules by RDKit molecular descriptors. Each descriptor is constrained to a min/max range. Only descriptors you provide are checked — omitted descriptors are unconstrained. - `Type RdkitDescriptorFilter` - `const RdkitDescriptorFilterRdkitDescriptorFilter RdkitDescriptorFilter = "rdkit_descriptor_filter"` - `FractionCsp3 SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseFractionCsp3` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `MolLogp SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseMolLogp` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `MolWt SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseMolWt` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumAromaticRings SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumAromaticRings` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumHAcceptors SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumHAcceptors` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumHDonors SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumHDonors` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumHeteroatoms SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumHeteroatoms` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumRings SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumRings` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumRotatableBonds SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumRotatableBonds` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `Tpsa SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseTpsa` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `type SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersCustomFilterSmartsCustomFilterResponse struct{…}` Filter molecules by custom SMARTS patterns. Molecules matching any pattern are rejected. - `Patterns []string` SMARTS patterns. Molecules matching any pattern are rejected. - `Type SmartsCustomFilter` - `const SmartsCustomFilterSmartsCustomFilter SmartsCustomFilter = "smarts_custom_filter"` - `type SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponse struct{…}` Filter molecules using a predefined SMARTS catalog of structural alerts. - `Catalog SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog` Predefined SMARTS catalog to apply. PAINS, BRENK, ChEMBL, and NIH catalogs reject known problematic substructures. - `const SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogPains SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "PAINS"` - `const SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogPainsA SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "PAINS_A"` - `const SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogPainsB SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "PAINS_B"` - `const SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogPainsC SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "PAINS_C"` - `const SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogBrenk SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "BRENK"` - `const SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChembl SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL"` - `const SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblBms SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_BMS"` - `const SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblDundee SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_Dundee"` - `const SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblGlaxo SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_Glaxo"` - `const SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblInpharmatica SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_Inpharmatica"` - `const SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblLint SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_LINT"` - `const SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblMlsmr SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_MLSMR"` - `const SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblSureChEmbl SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_SureChEMBL"` - `const SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogNih SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "NIH"` - `Type SmartsCatalogFilter` - `const SmartsCatalogFilterSmartsCatalogFilter SmartsCatalogFilter = "smarts_catalog_filter"` - `type SmallMoleculeLibraryScreenStartResponseInputMoleculeFiltersCustomFilterSmilesRegexFilterResponse struct{…}` Filter molecules by regex patterns on their SMILES representation. - `Patterns []string` Regex patterns applied to SMILES strings. Molecules matching any pattern are rejected. - `Type SmilesRegexFilter` - `const SmilesRegexFilterSmilesRegexFilter SmilesRegexFilter = "smiles_regex_filter"` - `Livemode bool` Whether this resource was created with a live API key. - `Progress SmallMoleculeLibraryScreenStartResponseProgress` - `NumMoleculesFailed int64` Number of accepted molecules that reached terminal failure during screening. - `NumMoleculesScreened int64` Number of accepted molecules that produced usable screening results. - `TotalMoleculesToScreen int64` Total number of molecules accepted into screening after server-side validation and filtering. - `LatestResultID string` ID of the most recently screened result - `RejectionSummary SmallMoleculeLibraryScreenStartResponseProgressRejectionSummary` - `FilteredCount int64` Number of submitted molecules removed by server-side filtering rules. - `InvalidCount int64` Number of submitted molecules rejected as invalid input. - `StartedAt Time` - `Status SmallMoleculeLibraryScreenStartResponseStatus` - `const SmallMoleculeLibraryScreenStartResponseStatusPending SmallMoleculeLibraryScreenStartResponseStatus = "pending"` - `const SmallMoleculeLibraryScreenStartResponseStatusRunning SmallMoleculeLibraryScreenStartResponseStatus = "running"` - `const SmallMoleculeLibraryScreenStartResponseStatusSucceeded SmallMoleculeLibraryScreenStartResponseStatus = "succeeded"` - `const SmallMoleculeLibraryScreenStartResponseStatusFailed SmallMoleculeLibraryScreenStartResponseStatus = "failed"` - `const SmallMoleculeLibraryScreenStartResponseStatusStopped SmallMoleculeLibraryScreenStartResponseStatus = "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.SmallMolecule.LibraryScreen.Start(context.TODO(), boltzapi.SmallMoleculeLibraryScreenStartParams{ Molecules: []boltzapi.SmallMoleculeLibraryScreenStartParamsMolecule{boltzapi.SmallMoleculeLibraryScreenStartParamsMolecule{ Smiles: "smiles", }}, Target: boltzapi.SmallMoleculeLibraryScreenStartParamsTarget{ Entities: []boltzapi.SmallMoleculeLibraryScreenStartParamsTargetEntity{boltzapi.SmallMoleculeLibraryScreenStartParamsTargetEntity{ ChainIDs: []string{"string"}, Value: "value", }}, }, }) if err != nil { panic(err.Error()) } fmt.Printf("%+v\n", response.ID) } ``` ## List `client.SmallMolecule.LibraryScreen.List(ctx, query) (*CursorPage[SmallMoleculeLibraryScreenListResponse], error)` **get** `/compute/v1/small-molecule/library-screen` List small molecule library screens, optionally filtered by workspace ### Parameters - `query SmallMoleculeLibraryScreenListParams` - `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 SmallMoleculeLibraryScreenListResponse struct{…}` Summary of a small molecule library screening engine run (excludes input) - `ID string` Unique SmScreenSummary 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 BoltzSmScreen` Engine used for small molecule library screen - `const BoltzSmScreenBoltzSmScreen BoltzSmScreen = "boltz-sm-screen"` - `EngineVersion string` Engine version used for small molecule library screen - `Error SmallMoleculeLibraryScreenListResponseError` - `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 SmallMoleculeLibraryScreenListResponseProgress` - `NumMoleculesFailed int64` Number of accepted molecules that reached terminal failure during screening. - `NumMoleculesScreened int64` Number of accepted molecules that produced usable screening results. - `TotalMoleculesToScreen int64` Total number of molecules accepted into screening after server-side validation and filtering. - `LatestResultID string` ID of the most recently screened result - `RejectionSummary SmallMoleculeLibraryScreenListResponseProgressRejectionSummary` - `FilteredCount int64` Number of submitted molecules removed by server-side filtering rules. - `InvalidCount int64` Number of submitted molecules rejected as invalid input. - `StartedAt Time` - `Status SmallMoleculeLibraryScreenListResponseStatus` - `const SmallMoleculeLibraryScreenListResponseStatusPending SmallMoleculeLibraryScreenListResponseStatus = "pending"` - `const SmallMoleculeLibraryScreenListResponseStatusRunning SmallMoleculeLibraryScreenListResponseStatus = "running"` - `const SmallMoleculeLibraryScreenListResponseStatusSucceeded SmallMoleculeLibraryScreenListResponseStatus = "succeeded"` - `const SmallMoleculeLibraryScreenListResponseStatusFailed SmallMoleculeLibraryScreenListResponseStatus = "failed"` - `const SmallMoleculeLibraryScreenListResponseStatusStopped SmallMoleculeLibraryScreenListResponseStatus = "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.SmallMolecule.LibraryScreen.List(context.TODO(), boltzapi.SmallMoleculeLibraryScreenListParams{ }) if err != nil { panic(err.Error()) } fmt.Printf("%+v\n", page) } ``` ## Retrieve `client.SmallMolecule.LibraryScreen.Get(ctx, id, query) (*SmallMoleculeLibraryScreenGetResponse, error)` **get** `/compute/v1/small-molecule/library-screen/{id}` Retrieve a library screen by ID, including progress and status ### Parameters - `id string` - `query SmallMoleculeLibraryScreenGetParams` - `WorkspaceID param.Field[string]` Workspace ID. Only used with admin API keys. Ignored (or validated) for workspace-scoped keys. ### Returns - `type SmallMoleculeLibraryScreenGetResponse struct{…}` A small molecule library screening engine run - `ID string` Unique SmScreen 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 BoltzSmScreen` Engine used for small molecule library screen - `const BoltzSmScreenBoltzSmScreen BoltzSmScreen = "boltz-sm-screen"` - `EngineVersion string` Engine version used for small molecule library screen - `Error SmallMoleculeLibraryScreenGetResponseError` - `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 SmallMoleculeLibraryScreenGetResponseInput` Pipeline input (null if data deleted) - `Molecules SmallMoleculeLibraryScreenGetResponseInputMolecules` - `URL string` URL to download the file - `URLExpiresAt Time` When the presigned URL expires - `Target SmallMoleculeLibraryScreenGetResponseInputTarget` Target protein with binding pocket for small molecule design or screening - `Entities []SmallMoleculeLibraryScreenGetResponseInputTargetEntity` Protein entities defining the target structure. Each entity represents a protein chain. - `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 []SmallMoleculeLibraryScreenGetResponseInputTargetEntityModificationUnion` Post-translational modifications. Optional; defaults to an empty list when omitted. - `type SmallMoleculeLibraryScreenGetResponseInputTargetEntityModificationCcdModificationResponse 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 SmallMoleculeLibraryScreenGetResponseInputTargetEntityModificationSmilesModificationResponse struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Smiles` - `const SmilesSmiles Smiles = "smiles"` - `Value string` SMILES string for the modification - `Bonds []SmallMoleculeLibraryScreenGetResponseInputTargetBond` Covalent bond constraints between atoms in the target complex. Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `Atom1 SmallMoleculeLibraryScreenGetResponseInputTargetBondAtom1Union` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type SmallMoleculeLibraryScreenGetResponseInputTargetBondAtom1LigandAtomResponse 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 SmallMoleculeLibraryScreenGetResponseInputTargetBondAtom1PolymerAtomResponse 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 SmallMoleculeLibraryScreenGetResponseInputTargetBondAtom2Union` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type SmallMoleculeLibraryScreenGetResponseInputTargetBondAtom2LigandAtomResponse 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 SmallMoleculeLibraryScreenGetResponseInputTargetBondAtom2PolymerAtomResponse 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 []SmallMoleculeLibraryScreenGetResponseInputTargetConstraintUnion` Structural constraints (pocket and contact). Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `type SmallMoleculeLibraryScreenGetResponseInputTargetConstraintPocketConstraintResponse 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 SmallMoleculeLibraryScreenGetResponseInputTargetConstraintContactConstraintResponse 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 SmallMoleculeLibraryScreenGetResponseInputTargetConstraintContactConstraintResponseToken1Union` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type SmallMoleculeLibraryScreenGetResponseInputTargetConstraintContactConstraintResponseToken1PolymerContactTokenResponse struct{…}` - `ChainID string` Chain ID - `ResidueIndex int64` 0-based residue index - `Type PolymerContact` - `const PolymerContactPolymerContact PolymerContact = "polymer_contact"` - `type SmallMoleculeLibraryScreenGetResponseInputTargetConstraintContactConstraintResponseToken1LigandContactTokenResponse 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 SmallMoleculeLibraryScreenGetResponseInputTargetConstraintContactConstraintResponseToken2Union` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type SmallMoleculeLibraryScreenGetResponseInputTargetConstraintContactConstraintResponseToken2PolymerContactTokenResponse struct{…}` - `ChainID string` Chain ID - `ResidueIndex int64` 0-based residue index - `Type PolymerContact` - `const PolymerContactPolymerContact PolymerContact = "polymer_contact"` - `type SmallMoleculeLibraryScreenGetResponseInputTargetConstraintContactConstraintResponseToken2LigandContactTokenResponse 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 - `PocketResidues 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 binding pocket on that chain. When provided, these residues guide pocket extraction and add a derived pocket constraint during affinity predictions. That derived constraint remains separate from any explicit pocket constraints in target.constraints. When omitted, the model auto-detects the pocket. - `ReferenceLigands []string` Reference ligands as SMILES strings that help the model identify the binding pocket. When omitted, a set of drug-like default ligands is used for pocket detection. - `MoleculeFilters SmallMoleculeLibraryScreenGetResponseInputMoleculeFilters` Molecule filtering configuration. Controls both Boltz built-in SMARTS filtering and custom filters. - `BoltzSmartsCatalogFilterLevel SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel` Controls the stringency of Boltz's built-in SMARTS structural alert filtering, which removes molecules matching known problematic substructures. 'recommended' (default): applies a curated set of alerts balancing safety and hit rate. 'extra': adds additional alerts beyond the recommended set for stricter filtering. 'aggressive': applies the most comprehensive alert set — may reject viable molecules. 'disabled': turns off Boltz SMARTS filtering entirely; only custom_filters will be applied. - `const SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelRecommended SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel = "recommended"` - `const SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelExtra SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel = "extra"` - `const SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelAggressive SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel = "aggressive"` - `const SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelDisabled SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel = "disabled"` - `CustomFilters []SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersCustomFilterUnion` Custom filters to apply. Molecules must pass all filters (AND logic). - `type SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersCustomFilterLipinskiFilterResponse struct{…}` Lipinski's Rule of Five filter. Rejects molecules that violate drug-likeness criteria based on molecular weight, LogP, hydrogen bond donors, and hydrogen bond acceptors. - `MaxHba float64` Maximum number of hydrogen bond acceptors. Lipinski threshold: 10 - `MaxHbd float64` Maximum number of hydrogen bond donors. Lipinski threshold: 5 - `MaxLogp float64` Maximum LogP. Lipinski threshold: 5 - `MaxMw float64` Maximum molecular weight (Da). Lipinski threshold: 500 - `Type LipinskiFilter` - `const LipinskiFilterLipinskiFilter LipinskiFilter = "lipinski_filter"` - `AllowSingleViolation bool` If true, one rule violation is allowed (classic Rule of Five). Defaults to false (all rules must pass). - `type SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponse struct{…}` Filter molecules by RDKit molecular descriptors. Each descriptor is constrained to a min/max range. Only descriptors you provide are checked — omitted descriptors are unconstrained. - `Type RdkitDescriptorFilter` - `const RdkitDescriptorFilterRdkitDescriptorFilter RdkitDescriptorFilter = "rdkit_descriptor_filter"` - `FractionCsp3 SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseFractionCsp3` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `MolLogp SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseMolLogp` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `MolWt SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseMolWt` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumAromaticRings SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumAromaticRings` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumHAcceptors SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumHAcceptors` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumHDonors SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumHDonors` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumHeteroatoms SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumHeteroatoms` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumRings SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumRings` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumRotatableBonds SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumRotatableBonds` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `Tpsa SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseTpsa` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `type SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersCustomFilterSmartsCustomFilterResponse struct{…}` Filter molecules by custom SMARTS patterns. Molecules matching any pattern are rejected. - `Patterns []string` SMARTS patterns. Molecules matching any pattern are rejected. - `Type SmartsCustomFilter` - `const SmartsCustomFilterSmartsCustomFilter SmartsCustomFilter = "smarts_custom_filter"` - `type SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponse struct{…}` Filter molecules using a predefined SMARTS catalog of structural alerts. - `Catalog SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog` Predefined SMARTS catalog to apply. PAINS, BRENK, ChEMBL, and NIH catalogs reject known problematic substructures. - `const SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogPains SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "PAINS"` - `const SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogPainsA SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "PAINS_A"` - `const SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogPainsB SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "PAINS_B"` - `const SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogPainsC SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "PAINS_C"` - `const SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogBrenk SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "BRENK"` - `const SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChembl SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL"` - `const SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblBms SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_BMS"` - `const SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblDundee SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_Dundee"` - `const SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblGlaxo SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_Glaxo"` - `const SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblInpharmatica SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_Inpharmatica"` - `const SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblLint SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_LINT"` - `const SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblMlsmr SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_MLSMR"` - `const SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblSureChEmbl SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_SureChEMBL"` - `const SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogNih SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "NIH"` - `Type SmartsCatalogFilter` - `const SmartsCatalogFilterSmartsCatalogFilter SmartsCatalogFilter = "smarts_catalog_filter"` - `type SmallMoleculeLibraryScreenGetResponseInputMoleculeFiltersCustomFilterSmilesRegexFilterResponse struct{…}` Filter molecules by regex patterns on their SMILES representation. - `Patterns []string` Regex patterns applied to SMILES strings. Molecules matching any pattern are rejected. - `Type SmilesRegexFilter` - `const SmilesRegexFilterSmilesRegexFilter SmilesRegexFilter = "smiles_regex_filter"` - `Livemode bool` Whether this resource was created with a live API key. - `Progress SmallMoleculeLibraryScreenGetResponseProgress` - `NumMoleculesFailed int64` Number of accepted molecules that reached terminal failure during screening. - `NumMoleculesScreened int64` Number of accepted molecules that produced usable screening results. - `TotalMoleculesToScreen int64` Total number of molecules accepted into screening after server-side validation and filtering. - `LatestResultID string` ID of the most recently screened result - `RejectionSummary SmallMoleculeLibraryScreenGetResponseProgressRejectionSummary` - `FilteredCount int64` Number of submitted molecules removed by server-side filtering rules. - `InvalidCount int64` Number of submitted molecules rejected as invalid input. - `StartedAt Time` - `Status SmallMoleculeLibraryScreenGetResponseStatus` - `const SmallMoleculeLibraryScreenGetResponseStatusPending SmallMoleculeLibraryScreenGetResponseStatus = "pending"` - `const SmallMoleculeLibraryScreenGetResponseStatusRunning SmallMoleculeLibraryScreenGetResponseStatus = "running"` - `const SmallMoleculeLibraryScreenGetResponseStatusSucceeded SmallMoleculeLibraryScreenGetResponseStatus = "succeeded"` - `const SmallMoleculeLibraryScreenGetResponseStatusFailed SmallMoleculeLibraryScreenGetResponseStatus = "failed"` - `const SmallMoleculeLibraryScreenGetResponseStatusStopped SmallMoleculeLibraryScreenGetResponseStatus = "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.SmallMolecule.LibraryScreen.Get( context.TODO(), "id", boltzapi.SmallMoleculeLibraryScreenGetParams{ }, ) if err != nil { panic(err.Error()) } fmt.Printf("%+v\n", libraryScreen.ID) } ``` ## List Results `client.SmallMolecule.LibraryScreen.ListResults(ctx, id, query) (*CursorPage[SmallMoleculeLibraryScreenListResultsResponse], error)` **get** `/compute/v1/small-molecule/library-screen/{id}/results` Retrieve paginated results from a library screen ### Parameters - `id string` - `query SmallMoleculeLibraryScreenListResultsParams` - `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 SmallMoleculeLibraryScreenListResultsResponse struct{…}` Result for a single screened small molecule - `ID string` Unique result ID - `Artifacts SmallMoleculeLibraryScreenListResultsResponseArtifacts` - `Archive SmallMoleculeLibraryScreenListResultsResponseArtifactsArchive` - `URL string` URL to download the file - `URLExpiresAt Time` When the presigned URL expires - `Structure SmallMoleculeLibraryScreenListResultsResponseArtifactsStructure` - `URL string` URL to download the file - `URLExpiresAt Time` When the presigned URL expires - `CreatedAt Time` - `Metrics SmallMoleculeLibraryScreenListResultsResponseMetrics` Scoring metrics for a screened small molecule - `BindingConfidence float64` Confidence that the molecule binds the target (0-1). Primary metric for hit discovery. - `ComplexIplddt float64` Interface pLDDT for the complex (0-1 float). Confidence at the binding interface. - `ComplexPlddt float64` pLDDT for the full complex (0-1 float). - `Iptm float64` Interface predicted TM score (0-1). Confidence in relative positioning of ligand and protein. - `OptimizationScore float64` Binding strength ranking score for lead optimization. Higher values indicate stronger predicted binding. - `Ptm float64` Predicted TM score (0-1). Global structure quality metric. - `StructureConfidence float64` Confidence in the predicted 3D structure (0-1). - `Smiles string` SMILES string of the screened molecule - `ExternalID string` Client-provided identifier for this molecule, if provided - `Warnings []SmallMoleculeLibraryScreenListResultsResponseWarning` 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.SmallMolecule.LibraryScreen.ListResults( context.TODO(), "id", boltzapi.SmallMoleculeLibraryScreenListResultsParams{ }, ) if err != nil { panic(err.Error()) } fmt.Printf("%+v\n", page) } ``` ## Stop `client.SmallMolecule.LibraryScreen.Stop(ctx, id) (*SmallMoleculeLibraryScreenStopResponse, error)` **post** `/compute/v1/small-molecule/library-screen/{id}/stop` Stop an in-progress library screen early ### Parameters - `id string` ### Returns - `type SmallMoleculeLibraryScreenStopResponse struct{…}` A small molecule library screening engine run - `ID string` Unique SmScreen 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 BoltzSmScreen` Engine used for small molecule library screen - `const BoltzSmScreenBoltzSmScreen BoltzSmScreen = "boltz-sm-screen"` - `EngineVersion string` Engine version used for small molecule library screen - `Error SmallMoleculeLibraryScreenStopResponseError` - `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 SmallMoleculeLibraryScreenStopResponseInput` Pipeline input (null if data deleted) - `Molecules SmallMoleculeLibraryScreenStopResponseInputMolecules` - `URL string` URL to download the file - `URLExpiresAt Time` When the presigned URL expires - `Target SmallMoleculeLibraryScreenStopResponseInputTarget` Target protein with binding pocket for small molecule design or screening - `Entities []SmallMoleculeLibraryScreenStopResponseInputTargetEntity` Protein entities defining the target structure. Each entity represents a protein chain. - `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 []SmallMoleculeLibraryScreenStopResponseInputTargetEntityModificationUnion` Post-translational modifications. Optional; defaults to an empty list when omitted. - `type SmallMoleculeLibraryScreenStopResponseInputTargetEntityModificationCcdModificationResponse 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 SmallMoleculeLibraryScreenStopResponseInputTargetEntityModificationSmilesModificationResponse struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Smiles` - `const SmilesSmiles Smiles = "smiles"` - `Value string` SMILES string for the modification - `Bonds []SmallMoleculeLibraryScreenStopResponseInputTargetBond` Covalent bond constraints between atoms in the target complex. Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `Atom1 SmallMoleculeLibraryScreenStopResponseInputTargetBondAtom1Union` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type SmallMoleculeLibraryScreenStopResponseInputTargetBondAtom1LigandAtomResponse 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 SmallMoleculeLibraryScreenStopResponseInputTargetBondAtom1PolymerAtomResponse 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 SmallMoleculeLibraryScreenStopResponseInputTargetBondAtom2Union` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type SmallMoleculeLibraryScreenStopResponseInputTargetBondAtom2LigandAtomResponse 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 SmallMoleculeLibraryScreenStopResponseInputTargetBondAtom2PolymerAtomResponse 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 []SmallMoleculeLibraryScreenStopResponseInputTargetConstraintUnion` Structural constraints (pocket and contact). Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `type SmallMoleculeLibraryScreenStopResponseInputTargetConstraintPocketConstraintResponse 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 SmallMoleculeLibraryScreenStopResponseInputTargetConstraintContactConstraintResponse 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 SmallMoleculeLibraryScreenStopResponseInputTargetConstraintContactConstraintResponseToken1Union` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type SmallMoleculeLibraryScreenStopResponseInputTargetConstraintContactConstraintResponseToken1PolymerContactTokenResponse struct{…}` - `ChainID string` Chain ID - `ResidueIndex int64` 0-based residue index - `Type PolymerContact` - `const PolymerContactPolymerContact PolymerContact = "polymer_contact"` - `type SmallMoleculeLibraryScreenStopResponseInputTargetConstraintContactConstraintResponseToken1LigandContactTokenResponse 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 SmallMoleculeLibraryScreenStopResponseInputTargetConstraintContactConstraintResponseToken2Union` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type SmallMoleculeLibraryScreenStopResponseInputTargetConstraintContactConstraintResponseToken2PolymerContactTokenResponse struct{…}` - `ChainID string` Chain ID - `ResidueIndex int64` 0-based residue index - `Type PolymerContact` - `const PolymerContactPolymerContact PolymerContact = "polymer_contact"` - `type SmallMoleculeLibraryScreenStopResponseInputTargetConstraintContactConstraintResponseToken2LigandContactTokenResponse 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 - `PocketResidues 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 binding pocket on that chain. When provided, these residues guide pocket extraction and add a derived pocket constraint during affinity predictions. That derived constraint remains separate from any explicit pocket constraints in target.constraints. When omitted, the model auto-detects the pocket. - `ReferenceLigands []string` Reference ligands as SMILES strings that help the model identify the binding pocket. When omitted, a set of drug-like default ligands is used for pocket detection. - `MoleculeFilters SmallMoleculeLibraryScreenStopResponseInputMoleculeFilters` Molecule filtering configuration. Controls both Boltz built-in SMARTS filtering and custom filters. - `BoltzSmartsCatalogFilterLevel SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel` Controls the stringency of Boltz's built-in SMARTS structural alert filtering, which removes molecules matching known problematic substructures. 'recommended' (default): applies a curated set of alerts balancing safety and hit rate. 'extra': adds additional alerts beyond the recommended set for stricter filtering. 'aggressive': applies the most comprehensive alert set — may reject viable molecules. 'disabled': turns off Boltz SMARTS filtering entirely; only custom_filters will be applied. - `const SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelRecommended SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel = "recommended"` - `const SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelExtra SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel = "extra"` - `const SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelAggressive SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel = "aggressive"` - `const SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelDisabled SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel = "disabled"` - `CustomFilters []SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterUnion` Custom filters to apply. Molecules must pass all filters (AND logic). - `type SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterLipinskiFilterResponse struct{…}` Lipinski's Rule of Five filter. Rejects molecules that violate drug-likeness criteria based on molecular weight, LogP, hydrogen bond donors, and hydrogen bond acceptors. - `MaxHba float64` Maximum number of hydrogen bond acceptors. Lipinski threshold: 10 - `MaxHbd float64` Maximum number of hydrogen bond donors. Lipinski threshold: 5 - `MaxLogp float64` Maximum LogP. Lipinski threshold: 5 - `MaxMw float64` Maximum molecular weight (Da). Lipinski threshold: 500 - `Type LipinskiFilter` - `const LipinskiFilterLipinskiFilter LipinskiFilter = "lipinski_filter"` - `AllowSingleViolation bool` If true, one rule violation is allowed (classic Rule of Five). Defaults to false (all rules must pass). - `type SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponse struct{…}` Filter molecules by RDKit molecular descriptors. Each descriptor is constrained to a min/max range. Only descriptors you provide are checked — omitted descriptors are unconstrained. - `Type RdkitDescriptorFilter` - `const RdkitDescriptorFilterRdkitDescriptorFilter RdkitDescriptorFilter = "rdkit_descriptor_filter"` - `FractionCsp3 SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseFractionCsp3` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `MolLogp SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseMolLogp` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `MolWt SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseMolWt` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumAromaticRings SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumAromaticRings` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumHAcceptors SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumHAcceptors` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumHDonors SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumHDonors` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumHeteroatoms SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumHeteroatoms` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumRings SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumRings` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumRotatableBonds SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumRotatableBonds` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `Tpsa SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseTpsa` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `type SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCustomFilterResponse struct{…}` Filter molecules by custom SMARTS patterns. Molecules matching any pattern are rejected. - `Patterns []string` SMARTS patterns. Molecules matching any pattern are rejected. - `Type SmartsCustomFilter` - `const SmartsCustomFilterSmartsCustomFilter SmartsCustomFilter = "smarts_custom_filter"` - `type SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponse struct{…}` Filter molecules using a predefined SMARTS catalog of structural alerts. - `Catalog SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog` Predefined SMARTS catalog to apply. PAINS, BRENK, ChEMBL, and NIH catalogs reject known problematic substructures. - `const SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogPains SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "PAINS"` - `const SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogPainsA SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "PAINS_A"` - `const SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogPainsB SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "PAINS_B"` - `const SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogPainsC SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "PAINS_C"` - `const SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogBrenk SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "BRENK"` - `const SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChembl SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL"` - `const SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblBms SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_BMS"` - `const SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblDundee SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_Dundee"` - `const SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblGlaxo SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_Glaxo"` - `const SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblInpharmatica SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_Inpharmatica"` - `const SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblLint SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_LINT"` - `const SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblMlsmr SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_MLSMR"` - `const SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblSureChEmbl SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_SureChEMBL"` - `const SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogNih SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "NIH"` - `Type SmartsCatalogFilter` - `const SmartsCatalogFilterSmartsCatalogFilter SmartsCatalogFilter = "smarts_catalog_filter"` - `type SmallMoleculeLibraryScreenStopResponseInputMoleculeFiltersCustomFilterSmilesRegexFilterResponse struct{…}` Filter molecules by regex patterns on their SMILES representation. - `Patterns []string` Regex patterns applied to SMILES strings. Molecules matching any pattern are rejected. - `Type SmilesRegexFilter` - `const SmilesRegexFilterSmilesRegexFilter SmilesRegexFilter = "smiles_regex_filter"` - `Livemode bool` Whether this resource was created with a live API key. - `Progress SmallMoleculeLibraryScreenStopResponseProgress` - `NumMoleculesFailed int64` Number of accepted molecules that reached terminal failure during screening. - `NumMoleculesScreened int64` Number of accepted molecules that produced usable screening results. - `TotalMoleculesToScreen int64` Total number of molecules accepted into screening after server-side validation and filtering. - `LatestResultID string` ID of the most recently screened result - `RejectionSummary SmallMoleculeLibraryScreenStopResponseProgressRejectionSummary` - `FilteredCount int64` Number of submitted molecules removed by server-side filtering rules. - `InvalidCount int64` Number of submitted molecules rejected as invalid input. - `StartedAt Time` - `Status SmallMoleculeLibraryScreenStopResponseStatus` - `const SmallMoleculeLibraryScreenStopResponseStatusPending SmallMoleculeLibraryScreenStopResponseStatus = "pending"` - `const SmallMoleculeLibraryScreenStopResponseStatusRunning SmallMoleculeLibraryScreenStopResponseStatus = "running"` - `const SmallMoleculeLibraryScreenStopResponseStatusSucceeded SmallMoleculeLibraryScreenStopResponseStatus = "succeeded"` - `const SmallMoleculeLibraryScreenStopResponseStatusFailed SmallMoleculeLibraryScreenStopResponseStatus = "failed"` - `const SmallMoleculeLibraryScreenStopResponseStatusStopped SmallMoleculeLibraryScreenStopResponseStatus = "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.SmallMolecule.LibraryScreen.Stop(context.TODO(), "id") if err != nil { panic(err.Error()) } fmt.Printf("%+v\n", response.ID) } ``` ## Delete Data `client.SmallMolecule.LibraryScreen.DeleteData(ctx, id) (*SmallMoleculeLibraryScreenDeleteDataResponse, error)` **post** `/compute/v1/small-molecule/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 SmallMoleculeLibraryScreenDeleteDataResponse struct{…}` - `ID string` ID of the resource whose data was deleted - `DataDeleted bool` - `const SmallMoleculeLibraryScreenDeleteDataResponseDataDeletedTrue SmallMoleculeLibraryScreenDeleteDataResponseDataDeleted = 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.SmallMolecule.LibraryScreen.DeleteData(context.TODO(), "id") if err != nil { panic(err.Error()) } fmt.Printf("%+v\n", response.ID) } ``` ## Estimate Cost `client.SmallMolecule.LibraryScreen.EstimateCost(ctx, body) (*SmallMoleculeLibraryScreenEstimateCostResponse, error)` **post** `/compute/v1/small-molecule/library-screen/estimate-cost` Estimate the cost of a small molecule library screen without creating any resource or consuming GPU. ### Parameters - `body SmallMoleculeLibraryScreenEstimateCostParams` - `Molecules param.Field[[]SmallMoleculeLibraryScreenEstimateCostParamsMolecule]` List of small molecules to screen. - `Smiles string` SMILES string of the molecule - `ID string` Optional identifier for this molecule - `Target param.Field[SmallMoleculeLibraryScreenEstimateCostParamsTarget]` Target protein with binding pocket for small molecule design or screening - `Entities []SmallMoleculeLibraryScreenEstimateCostParamsTargetEntity` Protein entities defining the target structure. Each entity represents a protein chain. - `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 []SmallMoleculeLibraryScreenEstimateCostParamsTargetEntityModificationUnion` Post-translational modifications. Optional; defaults to an empty list when omitted. - `type SmallMoleculeLibraryScreenEstimateCostParamsTargetEntityModificationCcdModification 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 SmallMoleculeLibraryScreenEstimateCostParamsTargetEntityModificationSmilesModification struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Smiles` - `const SmilesSmiles Smiles = "smiles"` - `Value string` SMILES string for the modification - `Bonds []SmallMoleculeLibraryScreenEstimateCostParamsTargetBond` Covalent bond constraints between atoms in the target complex. Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `Atom1 SmallMoleculeLibraryScreenEstimateCostParamsTargetBondAtom1Union` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type SmallMoleculeLibraryScreenEstimateCostParamsTargetBondAtom1LigandAtom 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 SmallMoleculeLibraryScreenEstimateCostParamsTargetBondAtom1PolymerAtom 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 SmallMoleculeLibraryScreenEstimateCostParamsTargetBondAtom2Union` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type SmallMoleculeLibraryScreenEstimateCostParamsTargetBondAtom2LigandAtom 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 SmallMoleculeLibraryScreenEstimateCostParamsTargetBondAtom2PolymerAtom 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 []SmallMoleculeLibraryScreenEstimateCostParamsTargetConstraintUnion` Structural constraints (pocket and contact). Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `type SmallMoleculeLibraryScreenEstimateCostParamsTargetConstraintPocketConstraint 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 SmallMoleculeLibraryScreenEstimateCostParamsTargetConstraintContactConstraint 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 SmallMoleculeLibraryScreenEstimateCostParamsTargetConstraintContactConstraintToken1Union` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type SmallMoleculeLibraryScreenEstimateCostParamsTargetConstraintContactConstraintToken1PolymerContactToken struct{…}` - `ChainID string` Chain ID - `ResidueIndex int64` 0-based residue index - `Type PolymerContact` - `const PolymerContactPolymerContact PolymerContact = "polymer_contact"` - `type SmallMoleculeLibraryScreenEstimateCostParamsTargetConstraintContactConstraintToken1LigandContactToken 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 SmallMoleculeLibraryScreenEstimateCostParamsTargetConstraintContactConstraintToken2Union` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type SmallMoleculeLibraryScreenEstimateCostParamsTargetConstraintContactConstraintToken2PolymerContactToken struct{…}` - `ChainID string` Chain ID - `ResidueIndex int64` 0-based residue index - `Type PolymerContact` - `const PolymerContactPolymerContact PolymerContact = "polymer_contact"` - `type SmallMoleculeLibraryScreenEstimateCostParamsTargetConstraintContactConstraintToken2LigandContactToken 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 - `PocketResidues 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 binding pocket on that chain. When provided, these residues guide pocket extraction and add a derived pocket constraint during affinity predictions. That derived constraint remains separate from any explicit pocket constraints in target.constraints. When omitted, the model auto-detects the pocket. - `ReferenceLigands []string` Reference ligands as SMILES strings that help the model identify the binding pocket. When omitted, a set of drug-like default ligands is used for pocket detection. - `IdempotencyKey param.Field[string]` Client-provided key to prevent duplicate submissions on retries - `MoleculeFilters param.Field[SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFilters]` Molecule filtering configuration. Controls both Boltz built-in SMARTS filtering and custom filters. - `BoltzSmartsCatalogFilterLevel SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersBoltzSmartsCatalogFilterLevel` Controls the stringency of Boltz's built-in SMARTS structural alert filtering, which removes molecules matching known problematic substructures. 'recommended' (default): applies a curated set of alerts balancing safety and hit rate. 'extra': adds additional alerts beyond the recommended set for stricter filtering. 'aggressive': applies the most comprehensive alert set — may reject viable molecules. 'disabled': turns off Boltz SMARTS filtering entirely; only custom_filters will be applied. - `const SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersBoltzSmartsCatalogFilterLevelRecommended SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersBoltzSmartsCatalogFilterLevel = "recommended"` - `const SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersBoltzSmartsCatalogFilterLevelExtra SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersBoltzSmartsCatalogFilterLevel = "extra"` - `const SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersBoltzSmartsCatalogFilterLevelAggressive SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersBoltzSmartsCatalogFilterLevel = "aggressive"` - `const SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersBoltzSmartsCatalogFilterLevelDisabled SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersBoltzSmartsCatalogFilterLevel = "disabled"` - `CustomFilters []SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersCustomFilterUnion` Custom filters to apply. Molecules must pass all filters (AND logic). - `type SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersCustomFilterLipinskiFilter struct{…}` Lipinski's Rule of Five filter. Rejects molecules that violate drug-likeness criteria based on molecular weight, LogP, hydrogen bond donors, and hydrogen bond acceptors. - `MaxHba float64` Maximum number of hydrogen bond acceptors. Lipinski threshold: 10 - `MaxHbd float64` Maximum number of hydrogen bond donors. Lipinski threshold: 5 - `MaxLogp float64` Maximum LogP. Lipinski threshold: 5 - `MaxMw float64` Maximum molecular weight (Da). Lipinski threshold: 500 - `Type LipinskiFilter` - `const LipinskiFilterLipinskiFilter LipinskiFilter = "lipinski_filter"` - `AllowSingleViolation bool` If true, one rule violation is allowed (classic Rule of Five). Defaults to false (all rules must pass). - `type SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersCustomFilterRdkitDescriptorFilter struct{…}` Filter molecules by RDKit molecular descriptors. Each descriptor is constrained to a min/max range. Only descriptors you provide are checked — omitted descriptors are unconstrained. - `Type RdkitDescriptorFilter` - `const RdkitDescriptorFilterRdkitDescriptorFilter RdkitDescriptorFilter = "rdkit_descriptor_filter"` - `FractionCsp3 SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersCustomFilterRdkitDescriptorFilterFractionCsp3` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `MolLogp SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersCustomFilterRdkitDescriptorFilterMolLogp` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `MolWt SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersCustomFilterRdkitDescriptorFilterMolWt` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumAromaticRings SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersCustomFilterRdkitDescriptorFilterNumAromaticRings` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumHAcceptors SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersCustomFilterRdkitDescriptorFilterNumHAcceptors` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumHDonors SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersCustomFilterRdkitDescriptorFilterNumHDonors` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumHeteroatoms SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersCustomFilterRdkitDescriptorFilterNumHeteroatoms` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumRings SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersCustomFilterRdkitDescriptorFilterNumRings` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumRotatableBonds SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersCustomFilterRdkitDescriptorFilterNumRotatableBonds` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `Tpsa SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersCustomFilterRdkitDescriptorFilterTpsa` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `type SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersCustomFilterSmartsCustomFilter struct{…}` Filter molecules by custom SMARTS patterns. Molecules matching any pattern are rejected. - `Patterns []string` SMARTS patterns. Molecules matching any pattern are rejected. - `Type SmartsCustomFilter` - `const SmartsCustomFilterSmartsCustomFilter SmartsCustomFilter = "smarts_custom_filter"` - `type SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilter struct{…}` Filter molecules using a predefined SMARTS catalog of structural alerts. - `Catalog SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog` Predefined SMARTS catalog to apply. PAINS, BRENK, ChEMBL, and NIH catalogs reject known problematic substructures. - `const SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogPains SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "PAINS"` - `const SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogPainsA SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "PAINS_A"` - `const SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogPainsB SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "PAINS_B"` - `const SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogPainsC SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "PAINS_C"` - `const SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogBrenk SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "BRENK"` - `const SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogChembl SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "CHEMBL"` - `const SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogChemblBms SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "CHEMBL_BMS"` - `const SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogChemblDundee SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "CHEMBL_Dundee"` - `const SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogChemblGlaxo SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "CHEMBL_Glaxo"` - `const SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogChemblInpharmatica SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "CHEMBL_Inpharmatica"` - `const SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogChemblLint SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "CHEMBL_LINT"` - `const SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogChemblMlsmr SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "CHEMBL_MLSMR"` - `const SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogChemblSureChEmbl SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "CHEMBL_SureChEMBL"` - `const SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogNih SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "NIH"` - `Type SmartsCatalogFilter` - `const SmartsCatalogFilterSmartsCatalogFilter SmartsCatalogFilter = "smarts_catalog_filter"` - `type SmallMoleculeLibraryScreenEstimateCostParamsMoleculeFiltersCustomFilterSmilesRegexFilter struct{…}` Filter molecules by regex patterns on their SMILES representation. - `Patterns []string` Regex patterns applied to SMILES strings. Molecules matching any pattern are rejected. - `Type SmilesRegexFilter` - `const SmilesRegexFilterSmilesRegexFilter SmilesRegexFilter = "smiles_regex_filter"` - `WorkspaceID param.Field[string]` Target workspace ID (admin keys only; ignored for workspace keys) ### Returns - `type SmallMoleculeLibraryScreenEstimateCostResponse struct{…}` Estimate response with monetary values encoded as decimal strings to preserve precision. - `Breakdown SmallMoleculeLibraryScreenEstimateCostResponseBreakdown` Cost breakdown for the billed application. - `Application SmallMoleculeLibraryScreenEstimateCostResponseBreakdownApplication` - `const SmallMoleculeLibraryScreenEstimateCostResponseBreakdownApplicationStructureAndBinding SmallMoleculeLibraryScreenEstimateCostResponseBreakdownApplication = "structure_and_binding"` - `const SmallMoleculeLibraryScreenEstimateCostResponseBreakdownApplicationSmallMoleculeDesign SmallMoleculeLibraryScreenEstimateCostResponseBreakdownApplication = "small_molecule_design"` - `const SmallMoleculeLibraryScreenEstimateCostResponseBreakdownApplicationSmallMoleculeLibraryScreen SmallMoleculeLibraryScreenEstimateCostResponseBreakdownApplication = "small_molecule_library_screen"` - `const SmallMoleculeLibraryScreenEstimateCostResponseBreakdownApplicationProteinDesign SmallMoleculeLibraryScreenEstimateCostResponseBreakdownApplication = "protein_design"` - `const SmallMoleculeLibraryScreenEstimateCostResponseBreakdownApplicationProteinLibraryScreen SmallMoleculeLibraryScreenEstimateCostResponseBreakdownApplication = "protein_library_screen"` - `const SmallMoleculeLibraryScreenEstimateCostResponseBreakdownApplicationAdme SmallMoleculeLibraryScreenEstimateCostResponseBreakdownApplication = "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.SmallMolecule.LibraryScreen.EstimateCost(context.TODO(), boltzapi.SmallMoleculeLibraryScreenEstimateCostParams{ Molecules: []boltzapi.SmallMoleculeLibraryScreenEstimateCostParamsMolecule{boltzapi.SmallMoleculeLibraryScreenEstimateCostParamsMolecule{ Smiles: "smiles", }}, Target: boltzapi.SmallMoleculeLibraryScreenEstimateCostParamsTarget{ Entities: []boltzapi.SmallMoleculeLibraryScreenEstimateCostParamsTargetEntity{boltzapi.SmallMoleculeLibraryScreenEstimateCostParamsTargetEntity{ ChainIDs: []string{"string"}, Value: "value", }}, }, }) if err != nil { panic(err.Error()) } fmt.Printf("%+v\n", response.Breakdown) } ```