# Design ## Start `client.SmallMolecule.Design.Start(ctx, body) (*SmallMoleculeDesignStartResponse, error)` **post** `/compute/v1/small-molecule/design` Create a new design run that generates novel small molecule candidates for a protein target ### Parameters - `body SmallMoleculeDesignStartParams` - `NumMolecules param.Field[int64]` Number of molecules to generate. Must be between 10 and 1,000,000. - `Target param.Field[SmallMoleculeDesignStartParamsTarget]` Target protein with binding pocket for small molecule design or screening - `Entities []SmallMoleculeDesignStartParamsTargetEntity` 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 []SmallMoleculeDesignStartParamsTargetEntityModificationUnion` Post-translational modifications. Optional; defaults to an empty list when omitted. - `type SmallMoleculeDesignStartParamsTargetEntityModificationCcdModification 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 SmallMoleculeDesignStartParamsTargetEntityModificationSmilesModification 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 []SmallMoleculeDesignStartParamsTargetBond` Covalent bond constraints between atoms in the target complex. Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `Atom1 SmallMoleculeDesignStartParamsTargetBondAtom1Union` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type SmallMoleculeDesignStartParamsTargetBondAtom1LigandAtom 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 SmallMoleculeDesignStartParamsTargetBondAtom1PolymerAtom 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 SmallMoleculeDesignStartParamsTargetBondAtom2Union` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type SmallMoleculeDesignStartParamsTargetBondAtom2LigandAtom 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 SmallMoleculeDesignStartParamsTargetBondAtom2PolymerAtom 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 []SmallMoleculeDesignStartParamsTargetConstraintUnion` Structural constraints (pocket and contact). Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `type SmallMoleculeDesignStartParamsTargetConstraintPocketConstraint 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 SmallMoleculeDesignStartParamsTargetConstraintContactConstraint 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 SmallMoleculeDesignStartParamsTargetConstraintContactConstraintToken1Union` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type SmallMoleculeDesignStartParamsTargetConstraintContactConstraintToken1PolymerContactToken struct{…}` - `ChainID string` Chain ID - `ResidueIndex int64` 0-based residue index - `Type PolymerContact` - `const PolymerContactPolymerContact PolymerContact = "polymer_contact"` - `type SmallMoleculeDesignStartParamsTargetConstraintContactConstraintToken1LigandContactToken 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 SmallMoleculeDesignStartParamsTargetConstraintContactConstraintToken2Union` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type SmallMoleculeDesignStartParamsTargetConstraintContactConstraintToken2PolymerContactToken struct{…}` - `ChainID string` Chain ID - `ResidueIndex int64` 0-based residue index - `Type PolymerContact` - `const PolymerContactPolymerContact PolymerContact = "polymer_contact"` - `type SmallMoleculeDesignStartParamsTargetConstraintContactConstraintToken2LigandContactToken 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. - `ChemicalSpace param.Field[SmallMoleculeDesignStartParamsChemicalSpace]` Chemical space to constrain generated molecules. Currently only 'enamine_real' (Enamine REAL chemical space) is supported. Additional options may be added in the future. - `const SmallMoleculeDesignStartParamsChemicalSpaceEnamineReal SmallMoleculeDesignStartParamsChemicalSpace = "enamine_real"` - `IdempotencyKey param.Field[string]` Client-provided key to prevent duplicate submissions on retries - `MoleculeFilters param.Field[SmallMoleculeDesignStartParamsMoleculeFilters]` Molecule filtering configuration. Controls both Boltz built-in SMARTS filtering and custom filters. - `BoltzSmartsCatalogFilterLevel SmallMoleculeDesignStartParamsMoleculeFiltersBoltzSmartsCatalogFilterLevel` 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 SmallMoleculeDesignStartParamsMoleculeFiltersBoltzSmartsCatalogFilterLevelRecommended SmallMoleculeDesignStartParamsMoleculeFiltersBoltzSmartsCatalogFilterLevel = "recommended"` - `const SmallMoleculeDesignStartParamsMoleculeFiltersBoltzSmartsCatalogFilterLevelExtra SmallMoleculeDesignStartParamsMoleculeFiltersBoltzSmartsCatalogFilterLevel = "extra"` - `const SmallMoleculeDesignStartParamsMoleculeFiltersBoltzSmartsCatalogFilterLevelAggressive SmallMoleculeDesignStartParamsMoleculeFiltersBoltzSmartsCatalogFilterLevel = "aggressive"` - `const SmallMoleculeDesignStartParamsMoleculeFiltersBoltzSmartsCatalogFilterLevelDisabled SmallMoleculeDesignStartParamsMoleculeFiltersBoltzSmartsCatalogFilterLevel = "disabled"` - `CustomFilters []SmallMoleculeDesignStartParamsMoleculeFiltersCustomFilterUnion` Custom filters to apply. Molecules must pass all filters (AND logic). - `type SmallMoleculeDesignStartParamsMoleculeFiltersCustomFilterLipinskiFilter 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 SmallMoleculeDesignStartParamsMoleculeFiltersCustomFilterRdkitDescriptorFilter 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 SmallMoleculeDesignStartParamsMoleculeFiltersCustomFilterRdkitDescriptorFilterFractionCsp3` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `MolLogp SmallMoleculeDesignStartParamsMoleculeFiltersCustomFilterRdkitDescriptorFilterMolLogp` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `MolWt SmallMoleculeDesignStartParamsMoleculeFiltersCustomFilterRdkitDescriptorFilterMolWt` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumAromaticRings SmallMoleculeDesignStartParamsMoleculeFiltersCustomFilterRdkitDescriptorFilterNumAromaticRings` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumHAcceptors SmallMoleculeDesignStartParamsMoleculeFiltersCustomFilterRdkitDescriptorFilterNumHAcceptors` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumHDonors SmallMoleculeDesignStartParamsMoleculeFiltersCustomFilterRdkitDescriptorFilterNumHDonors` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumHeteroatoms SmallMoleculeDesignStartParamsMoleculeFiltersCustomFilterRdkitDescriptorFilterNumHeteroatoms` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumRings SmallMoleculeDesignStartParamsMoleculeFiltersCustomFilterRdkitDescriptorFilterNumRings` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumRotatableBonds SmallMoleculeDesignStartParamsMoleculeFiltersCustomFilterRdkitDescriptorFilterNumRotatableBonds` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `Tpsa SmallMoleculeDesignStartParamsMoleculeFiltersCustomFilterRdkitDescriptorFilterTpsa` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `type SmallMoleculeDesignStartParamsMoleculeFiltersCustomFilterSmartsCustomFilter 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 SmallMoleculeDesignStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilter struct{…}` Filter molecules using a predefined SMARTS catalog of structural alerts. - `Catalog SmallMoleculeDesignStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog` Predefined SMARTS catalog to apply. PAINS, BRENK, ChEMBL, and NIH catalogs reject known problematic substructures. - `const SmallMoleculeDesignStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogPains SmallMoleculeDesignStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "PAINS"` - `const SmallMoleculeDesignStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogPainsA SmallMoleculeDesignStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "PAINS_A"` - `const SmallMoleculeDesignStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogPainsB SmallMoleculeDesignStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "PAINS_B"` - `const SmallMoleculeDesignStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogPainsC SmallMoleculeDesignStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "PAINS_C"` - `const SmallMoleculeDesignStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogBrenk SmallMoleculeDesignStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "BRENK"` - `const SmallMoleculeDesignStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogChembl SmallMoleculeDesignStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "CHEMBL"` - `const SmallMoleculeDesignStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogChemblBms SmallMoleculeDesignStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "CHEMBL_BMS"` - `const SmallMoleculeDesignStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogChemblDundee SmallMoleculeDesignStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "CHEMBL_Dundee"` - `const SmallMoleculeDesignStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogChemblGlaxo SmallMoleculeDesignStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "CHEMBL_Glaxo"` - `const SmallMoleculeDesignStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogChemblInpharmatica SmallMoleculeDesignStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "CHEMBL_Inpharmatica"` - `const SmallMoleculeDesignStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogChemblLint SmallMoleculeDesignStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "CHEMBL_LINT"` - `const SmallMoleculeDesignStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogChemblMlsmr SmallMoleculeDesignStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "CHEMBL_MLSMR"` - `const SmallMoleculeDesignStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogChemblSureChEmbl SmallMoleculeDesignStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "CHEMBL_SureChEMBL"` - `const SmallMoleculeDesignStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogNih SmallMoleculeDesignStartParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "NIH"` - `Type SmartsCatalogFilter` - `const SmartsCatalogFilterSmartsCatalogFilter SmartsCatalogFilter = "smarts_catalog_filter"` - `type SmallMoleculeDesignStartParamsMoleculeFiltersCustomFilterSmilesRegexFilter 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 SmallMoleculeDesignStartResponse struct{…}` A small molecule design engine run that generates novel molecules - `ID string` Unique SmDesignRun 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 BoltzSmDesign` Engine used for small molecule design - `const BoltzSmDesignBoltzSmDesign BoltzSmDesign = "boltz-sm-design"` - `EngineVersion string` Engine version used for small molecule design - `Error SmallMoleculeDesignStartResponseError` - `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 SmallMoleculeDesignStartResponseInput` Pipeline input (null if data deleted) - `NumMolecules int64` Number of molecules to generate. Must be between 10 and 1,000,000. - `Target SmallMoleculeDesignStartResponseInputTarget` Target protein with binding pocket for small molecule design or screening - `Entities []SmallMoleculeDesignStartResponseInputTargetEntity` 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 []SmallMoleculeDesignStartResponseInputTargetEntityModificationUnion` Post-translational modifications. Optional; defaults to an empty list when omitted. - `type SmallMoleculeDesignStartResponseInputTargetEntityModificationCcdModificationResponse 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 SmallMoleculeDesignStartResponseInputTargetEntityModificationSmilesModificationResponse 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 []SmallMoleculeDesignStartResponseInputTargetBond` Covalent bond constraints between atoms in the target complex. Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `Atom1 SmallMoleculeDesignStartResponseInputTargetBondAtom1Union` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type SmallMoleculeDesignStartResponseInputTargetBondAtom1LigandAtomResponse 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 SmallMoleculeDesignStartResponseInputTargetBondAtom1PolymerAtomResponse 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 SmallMoleculeDesignStartResponseInputTargetBondAtom2Union` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type SmallMoleculeDesignStartResponseInputTargetBondAtom2LigandAtomResponse 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 SmallMoleculeDesignStartResponseInputTargetBondAtom2PolymerAtomResponse 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 []SmallMoleculeDesignStartResponseInputTargetConstraintUnion` Structural constraints (pocket and contact). Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `type SmallMoleculeDesignStartResponseInputTargetConstraintPocketConstraintResponse 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 SmallMoleculeDesignStartResponseInputTargetConstraintContactConstraintResponse 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 SmallMoleculeDesignStartResponseInputTargetConstraintContactConstraintResponseToken1Union` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type SmallMoleculeDesignStartResponseInputTargetConstraintContactConstraintResponseToken1PolymerContactTokenResponse struct{…}` - `ChainID string` Chain ID - `ResidueIndex int64` 0-based residue index - `Type PolymerContact` - `const PolymerContactPolymerContact PolymerContact = "polymer_contact"` - `type SmallMoleculeDesignStartResponseInputTargetConstraintContactConstraintResponseToken1LigandContactTokenResponse 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 SmallMoleculeDesignStartResponseInputTargetConstraintContactConstraintResponseToken2Union` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type SmallMoleculeDesignStartResponseInputTargetConstraintContactConstraintResponseToken2PolymerContactTokenResponse struct{…}` - `ChainID string` Chain ID - `ResidueIndex int64` 0-based residue index - `Type PolymerContact` - `const PolymerContactPolymerContact PolymerContact = "polymer_contact"` - `type SmallMoleculeDesignStartResponseInputTargetConstraintContactConstraintResponseToken2LigandContactTokenResponse 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. - `ChemicalSpace string` Chemical space to constrain generated molecules. Currently only 'enamine_real' (Enamine REAL chemical space) is supported. Additional options may be added in the future. - `const SmallMoleculeDesignStartResponseInputChemicalSpaceEnamineReal SmallMoleculeDesignStartResponseInputChemicalSpace = "enamine_real"` - `IdempotencyKey string` Client-provided key to prevent duplicate submissions on retries - `MoleculeFilters SmallMoleculeDesignStartResponseInputMoleculeFilters` Molecule filtering configuration. Controls both Boltz built-in SMARTS filtering and custom filters. - `BoltzSmartsCatalogFilterLevel SmallMoleculeDesignStartResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel` 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 SmallMoleculeDesignStartResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelRecommended SmallMoleculeDesignStartResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel = "recommended"` - `const SmallMoleculeDesignStartResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelExtra SmallMoleculeDesignStartResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel = "extra"` - `const SmallMoleculeDesignStartResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelAggressive SmallMoleculeDesignStartResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel = "aggressive"` - `const SmallMoleculeDesignStartResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelDisabled SmallMoleculeDesignStartResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel = "disabled"` - `CustomFilters []SmallMoleculeDesignStartResponseInputMoleculeFiltersCustomFilterUnion` Custom filters to apply. Molecules must pass all filters (AND logic). - `type SmallMoleculeDesignStartResponseInputMoleculeFiltersCustomFilterLipinskiFilterResponse 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 SmallMoleculeDesignStartResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponse 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 SmallMoleculeDesignStartResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseFractionCsp3` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `MolLogp SmallMoleculeDesignStartResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseMolLogp` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `MolWt SmallMoleculeDesignStartResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseMolWt` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumAromaticRings SmallMoleculeDesignStartResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumAromaticRings` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumHAcceptors SmallMoleculeDesignStartResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumHAcceptors` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumHDonors SmallMoleculeDesignStartResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumHDonors` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumHeteroatoms SmallMoleculeDesignStartResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumHeteroatoms` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumRings SmallMoleculeDesignStartResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumRings` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumRotatableBonds SmallMoleculeDesignStartResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumRotatableBonds` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `Tpsa SmallMoleculeDesignStartResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseTpsa` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `type SmallMoleculeDesignStartResponseInputMoleculeFiltersCustomFilterSmartsCustomFilterResponse 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 SmallMoleculeDesignStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponse struct{…}` Filter molecules using a predefined SMARTS catalog of structural alerts. - `Catalog SmallMoleculeDesignStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog` Predefined SMARTS catalog to apply. PAINS, BRENK, ChEMBL, and NIH catalogs reject known problematic substructures. - `const SmallMoleculeDesignStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogPains SmallMoleculeDesignStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "PAINS"` - `const SmallMoleculeDesignStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogPainsA SmallMoleculeDesignStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "PAINS_A"` - `const SmallMoleculeDesignStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogPainsB SmallMoleculeDesignStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "PAINS_B"` - `const SmallMoleculeDesignStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogPainsC SmallMoleculeDesignStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "PAINS_C"` - `const SmallMoleculeDesignStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogBrenk SmallMoleculeDesignStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "BRENK"` - `const SmallMoleculeDesignStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChembl SmallMoleculeDesignStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL"` - `const SmallMoleculeDesignStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblBms SmallMoleculeDesignStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_BMS"` - `const SmallMoleculeDesignStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblDundee SmallMoleculeDesignStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_Dundee"` - `const SmallMoleculeDesignStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblGlaxo SmallMoleculeDesignStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_Glaxo"` - `const SmallMoleculeDesignStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblInpharmatica SmallMoleculeDesignStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_Inpharmatica"` - `const SmallMoleculeDesignStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblLint SmallMoleculeDesignStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_LINT"` - `const SmallMoleculeDesignStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblMlsmr SmallMoleculeDesignStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_MLSMR"` - `const SmallMoleculeDesignStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblSureChEmbl SmallMoleculeDesignStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_SureChEMBL"` - `const SmallMoleculeDesignStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogNih SmallMoleculeDesignStartResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "NIH"` - `Type SmartsCatalogFilter` - `const SmartsCatalogFilterSmartsCatalogFilter SmartsCatalogFilter = "smarts_catalog_filter"` - `type SmallMoleculeDesignStartResponseInputMoleculeFiltersCustomFilterSmilesRegexFilterResponse 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 string` Target workspace ID (admin keys only; ignored for workspace keys) - `Livemode bool` Whether this resource was created with a live API key. - `Progress SmallMoleculeDesignStartResponseProgress` - `NumMoleculesGenerated int64` Number of molecules generated so far - `TotalMoleculesToGenerate int64` Total number of molecules requested - `LatestResultID string` ID of the most recently generated result - `StartedAt Time` - `Status SmallMoleculeDesignStartResponseStatus` - `const SmallMoleculeDesignStartResponseStatusPending SmallMoleculeDesignStartResponseStatus = "pending"` - `const SmallMoleculeDesignStartResponseStatusRunning SmallMoleculeDesignStartResponseStatus = "running"` - `const SmallMoleculeDesignStartResponseStatusSucceeded SmallMoleculeDesignStartResponseStatus = "succeeded"` - `const SmallMoleculeDesignStartResponseStatusFailed SmallMoleculeDesignStartResponseStatus = "failed"` - `const SmallMoleculeDesignStartResponseStatusStopped SmallMoleculeDesignStartResponseStatus = "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.Design.Start(context.TODO(), boltzapi.SmallMoleculeDesignStartParams{ NumMolecules: 10, Target: boltzapi.SmallMoleculeDesignStartParamsTarget{ Entities: []boltzapi.SmallMoleculeDesignStartParamsTargetEntity{boltzapi.SmallMoleculeDesignStartParamsTargetEntity{ ChainIDs: []string{"string"}, Value: "value", }}, }, }) if err != nil { panic(err.Error()) } fmt.Printf("%+v\n", response.ID) } ``` ## List `client.SmallMolecule.Design.List(ctx, query) (*CursorPage[SmallMoleculeDesignListResponse], error)` **get** `/compute/v1/small-molecule/design` List small molecule design runs, optionally filtered by workspace ### Parameters - `query SmallMoleculeDesignListParams` - `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 SmallMoleculeDesignListResponse struct{…}` Summary of a small molecule design engine run (excludes input) - `ID string` Unique SmDesignRunSummary 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 BoltzSmDesign` Engine used for small molecule design - `const BoltzSmDesignBoltzSmDesign BoltzSmDesign = "boltz-sm-design"` - `EngineVersion string` Engine version used for small molecule design - `Error SmallMoleculeDesignListResponseError` - `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 SmallMoleculeDesignListResponseProgress` - `NumMoleculesGenerated int64` Number of molecules generated so far - `TotalMoleculesToGenerate int64` Total number of molecules requested - `LatestResultID string` ID of the most recently generated result - `StartedAt Time` - `Status SmallMoleculeDesignListResponseStatus` - `const SmallMoleculeDesignListResponseStatusPending SmallMoleculeDesignListResponseStatus = "pending"` - `const SmallMoleculeDesignListResponseStatusRunning SmallMoleculeDesignListResponseStatus = "running"` - `const SmallMoleculeDesignListResponseStatusSucceeded SmallMoleculeDesignListResponseStatus = "succeeded"` - `const SmallMoleculeDesignListResponseStatusFailed SmallMoleculeDesignListResponseStatus = "failed"` - `const SmallMoleculeDesignListResponseStatusStopped SmallMoleculeDesignListResponseStatus = "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.Design.List(context.TODO(), boltzapi.SmallMoleculeDesignListParams{ }) if err != nil { panic(err.Error()) } fmt.Printf("%+v\n", page) } ``` ## Retrieve `client.SmallMolecule.Design.Get(ctx, id, query) (*SmallMoleculeDesignGetResponse, error)` **get** `/compute/v1/small-molecule/design/{id}` Retrieve a design run by ID, including progress and status ### Parameters - `id string` - `query SmallMoleculeDesignGetParams` - `WorkspaceID param.Field[string]` Workspace ID. Only used with admin API keys. Ignored (or validated) for workspace-scoped keys. ### Returns - `type SmallMoleculeDesignGetResponse struct{…}` A small molecule design engine run that generates novel molecules - `ID string` Unique SmDesignRun 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 BoltzSmDesign` Engine used for small molecule design - `const BoltzSmDesignBoltzSmDesign BoltzSmDesign = "boltz-sm-design"` - `EngineVersion string` Engine version used for small molecule design - `Error SmallMoleculeDesignGetResponseError` - `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 SmallMoleculeDesignGetResponseInput` Pipeline input (null if data deleted) - `NumMolecules int64` Number of molecules to generate. Must be between 10 and 1,000,000. - `Target SmallMoleculeDesignGetResponseInputTarget` Target protein with binding pocket for small molecule design or screening - `Entities []SmallMoleculeDesignGetResponseInputTargetEntity` 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 []SmallMoleculeDesignGetResponseInputTargetEntityModificationUnion` Post-translational modifications. Optional; defaults to an empty list when omitted. - `type SmallMoleculeDesignGetResponseInputTargetEntityModificationCcdModificationResponse 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 SmallMoleculeDesignGetResponseInputTargetEntityModificationSmilesModificationResponse 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 []SmallMoleculeDesignGetResponseInputTargetBond` Covalent bond constraints between atoms in the target complex. Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `Atom1 SmallMoleculeDesignGetResponseInputTargetBondAtom1Union` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type SmallMoleculeDesignGetResponseInputTargetBondAtom1LigandAtomResponse 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 SmallMoleculeDesignGetResponseInputTargetBondAtom1PolymerAtomResponse 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 SmallMoleculeDesignGetResponseInputTargetBondAtom2Union` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type SmallMoleculeDesignGetResponseInputTargetBondAtom2LigandAtomResponse 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 SmallMoleculeDesignGetResponseInputTargetBondAtom2PolymerAtomResponse 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 []SmallMoleculeDesignGetResponseInputTargetConstraintUnion` Structural constraints (pocket and contact). Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `type SmallMoleculeDesignGetResponseInputTargetConstraintPocketConstraintResponse 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 SmallMoleculeDesignGetResponseInputTargetConstraintContactConstraintResponse 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 SmallMoleculeDesignGetResponseInputTargetConstraintContactConstraintResponseToken1Union` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type SmallMoleculeDesignGetResponseInputTargetConstraintContactConstraintResponseToken1PolymerContactTokenResponse struct{…}` - `ChainID string` Chain ID - `ResidueIndex int64` 0-based residue index - `Type PolymerContact` - `const PolymerContactPolymerContact PolymerContact = "polymer_contact"` - `type SmallMoleculeDesignGetResponseInputTargetConstraintContactConstraintResponseToken1LigandContactTokenResponse 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 SmallMoleculeDesignGetResponseInputTargetConstraintContactConstraintResponseToken2Union` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type SmallMoleculeDesignGetResponseInputTargetConstraintContactConstraintResponseToken2PolymerContactTokenResponse struct{…}` - `ChainID string` Chain ID - `ResidueIndex int64` 0-based residue index - `Type PolymerContact` - `const PolymerContactPolymerContact PolymerContact = "polymer_contact"` - `type SmallMoleculeDesignGetResponseInputTargetConstraintContactConstraintResponseToken2LigandContactTokenResponse 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. - `ChemicalSpace string` Chemical space to constrain generated molecules. Currently only 'enamine_real' (Enamine REAL chemical space) is supported. Additional options may be added in the future. - `const SmallMoleculeDesignGetResponseInputChemicalSpaceEnamineReal SmallMoleculeDesignGetResponseInputChemicalSpace = "enamine_real"` - `IdempotencyKey string` Client-provided key to prevent duplicate submissions on retries - `MoleculeFilters SmallMoleculeDesignGetResponseInputMoleculeFilters` Molecule filtering configuration. Controls both Boltz built-in SMARTS filtering and custom filters. - `BoltzSmartsCatalogFilterLevel SmallMoleculeDesignGetResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel` 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 SmallMoleculeDesignGetResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelRecommended SmallMoleculeDesignGetResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel = "recommended"` - `const SmallMoleculeDesignGetResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelExtra SmallMoleculeDesignGetResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel = "extra"` - `const SmallMoleculeDesignGetResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelAggressive SmallMoleculeDesignGetResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel = "aggressive"` - `const SmallMoleculeDesignGetResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelDisabled SmallMoleculeDesignGetResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel = "disabled"` - `CustomFilters []SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterUnion` Custom filters to apply. Molecules must pass all filters (AND logic). - `type SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterLipinskiFilterResponse 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 SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponse 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 SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseFractionCsp3` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `MolLogp SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseMolLogp` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `MolWt SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseMolWt` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumAromaticRings SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumAromaticRings` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumHAcceptors SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumHAcceptors` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumHDonors SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumHDonors` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumHeteroatoms SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumHeteroatoms` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumRings SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumRings` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumRotatableBonds SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumRotatableBonds` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `Tpsa SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseTpsa` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `type SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCustomFilterResponse 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 SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponse struct{…}` Filter molecules using a predefined SMARTS catalog of structural alerts. - `Catalog SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog` Predefined SMARTS catalog to apply. PAINS, BRENK, ChEMBL, and NIH catalogs reject known problematic substructures. - `const SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogPains SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "PAINS"` - `const SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogPainsA SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "PAINS_A"` - `const SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogPainsB SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "PAINS_B"` - `const SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogPainsC SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "PAINS_C"` - `const SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogBrenk SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "BRENK"` - `const SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChembl SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL"` - `const SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblBms SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_BMS"` - `const SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblDundee SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_Dundee"` - `const SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblGlaxo SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_Glaxo"` - `const SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblInpharmatica SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_Inpharmatica"` - `const SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblLint SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_LINT"` - `const SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblMlsmr SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_MLSMR"` - `const SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblSureChEmbl SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_SureChEMBL"` - `const SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogNih SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "NIH"` - `Type SmartsCatalogFilter` - `const SmartsCatalogFilterSmartsCatalogFilter SmartsCatalogFilter = "smarts_catalog_filter"` - `type SmallMoleculeDesignGetResponseInputMoleculeFiltersCustomFilterSmilesRegexFilterResponse 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 string` Target workspace ID (admin keys only; ignored for workspace keys) - `Livemode bool` Whether this resource was created with a live API key. - `Progress SmallMoleculeDesignGetResponseProgress` - `NumMoleculesGenerated int64` Number of molecules generated so far - `TotalMoleculesToGenerate int64` Total number of molecules requested - `LatestResultID string` ID of the most recently generated result - `StartedAt Time` - `Status SmallMoleculeDesignGetResponseStatus` - `const SmallMoleculeDesignGetResponseStatusPending SmallMoleculeDesignGetResponseStatus = "pending"` - `const SmallMoleculeDesignGetResponseStatusRunning SmallMoleculeDesignGetResponseStatus = "running"` - `const SmallMoleculeDesignGetResponseStatusSucceeded SmallMoleculeDesignGetResponseStatus = "succeeded"` - `const SmallMoleculeDesignGetResponseStatusFailed SmallMoleculeDesignGetResponseStatus = "failed"` - `const SmallMoleculeDesignGetResponseStatusStopped SmallMoleculeDesignGetResponseStatus = "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"), ) design, err := client.SmallMolecule.Design.Get( context.TODO(), "id", boltzapi.SmallMoleculeDesignGetParams{ }, ) if err != nil { panic(err.Error()) } fmt.Printf("%+v\n", design.ID) } ``` ## List Results `client.SmallMolecule.Design.ListResults(ctx, id, query) (*CursorPage[SmallMoleculeDesignListResultsResponse], error)` **get** `/compute/v1/small-molecule/design/{id}/results` Retrieve paginated results from a design run ### Parameters - `id string` - `query SmallMoleculeDesignListResultsParams` - `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 SmallMoleculeDesignListResultsResponse struct{…}` A single designed small molecule result - `ID string` Unique result ID - `Artifacts SmallMoleculeDesignListResultsResponseArtifacts` - `Archive SmallMoleculeDesignListResultsResponseArtifactsArchive` - `URL string` URL to download the file - `URLExpiresAt Time` When the presigned URL expires - `Structure SmallMoleculeDesignListResultsResponseArtifactsStructure` - `URL string` URL to download the file - `URLExpiresAt Time` When the presigned URL expires - `CreatedAt Time` - `Metrics SmallMoleculeDesignListResultsResponseMetrics` Scoring metrics for a designed 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 designed molecule - `Warnings []SmallMoleculeDesignListResultsResponseWarning` 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.Design.ListResults( context.TODO(), "id", boltzapi.SmallMoleculeDesignListResultsParams{ }, ) if err != nil { panic(err.Error()) } fmt.Printf("%+v\n", page) } ``` ## Stop `client.SmallMolecule.Design.Stop(ctx, id) (*SmallMoleculeDesignStopResponse, error)` **post** `/compute/v1/small-molecule/design/{id}/stop` Stop an in-progress design run early ### Parameters - `id string` ### Returns - `type SmallMoleculeDesignStopResponse struct{…}` A small molecule design engine run that generates novel molecules - `ID string` Unique SmDesignRun 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 BoltzSmDesign` Engine used for small molecule design - `const BoltzSmDesignBoltzSmDesign BoltzSmDesign = "boltz-sm-design"` - `EngineVersion string` Engine version used for small molecule design - `Error SmallMoleculeDesignStopResponseError` - `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 SmallMoleculeDesignStopResponseInput` Pipeline input (null if data deleted) - `NumMolecules int64` Number of molecules to generate. Must be between 10 and 1,000,000. - `Target SmallMoleculeDesignStopResponseInputTarget` Target protein with binding pocket for small molecule design or screening - `Entities []SmallMoleculeDesignStopResponseInputTargetEntity` 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 []SmallMoleculeDesignStopResponseInputTargetEntityModificationUnion` Post-translational modifications. Optional; defaults to an empty list when omitted. - `type SmallMoleculeDesignStopResponseInputTargetEntityModificationCcdModificationResponse 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 SmallMoleculeDesignStopResponseInputTargetEntityModificationSmilesModificationResponse 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 []SmallMoleculeDesignStopResponseInputTargetBond` Covalent bond constraints between atoms in the target complex. Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `Atom1 SmallMoleculeDesignStopResponseInputTargetBondAtom1Union` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type SmallMoleculeDesignStopResponseInputTargetBondAtom1LigandAtomResponse 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 SmallMoleculeDesignStopResponseInputTargetBondAtom1PolymerAtomResponse 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 SmallMoleculeDesignStopResponseInputTargetBondAtom2Union` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type SmallMoleculeDesignStopResponseInputTargetBondAtom2LigandAtomResponse 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 SmallMoleculeDesignStopResponseInputTargetBondAtom2PolymerAtomResponse 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 []SmallMoleculeDesignStopResponseInputTargetConstraintUnion` Structural constraints (pocket and contact). Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `type SmallMoleculeDesignStopResponseInputTargetConstraintPocketConstraintResponse 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 SmallMoleculeDesignStopResponseInputTargetConstraintContactConstraintResponse 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 SmallMoleculeDesignStopResponseInputTargetConstraintContactConstraintResponseToken1Union` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type SmallMoleculeDesignStopResponseInputTargetConstraintContactConstraintResponseToken1PolymerContactTokenResponse struct{…}` - `ChainID string` Chain ID - `ResidueIndex int64` 0-based residue index - `Type PolymerContact` - `const PolymerContactPolymerContact PolymerContact = "polymer_contact"` - `type SmallMoleculeDesignStopResponseInputTargetConstraintContactConstraintResponseToken1LigandContactTokenResponse 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 SmallMoleculeDesignStopResponseInputTargetConstraintContactConstraintResponseToken2Union` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type SmallMoleculeDesignStopResponseInputTargetConstraintContactConstraintResponseToken2PolymerContactTokenResponse struct{…}` - `ChainID string` Chain ID - `ResidueIndex int64` 0-based residue index - `Type PolymerContact` - `const PolymerContactPolymerContact PolymerContact = "polymer_contact"` - `type SmallMoleculeDesignStopResponseInputTargetConstraintContactConstraintResponseToken2LigandContactTokenResponse 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. - `ChemicalSpace string` Chemical space to constrain generated molecules. Currently only 'enamine_real' (Enamine REAL chemical space) is supported. Additional options may be added in the future. - `const SmallMoleculeDesignStopResponseInputChemicalSpaceEnamineReal SmallMoleculeDesignStopResponseInputChemicalSpace = "enamine_real"` - `IdempotencyKey string` Client-provided key to prevent duplicate submissions on retries - `MoleculeFilters SmallMoleculeDesignStopResponseInputMoleculeFilters` Molecule filtering configuration. Controls both Boltz built-in SMARTS filtering and custom filters. - `BoltzSmartsCatalogFilterLevel SmallMoleculeDesignStopResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel` 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 SmallMoleculeDesignStopResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelRecommended SmallMoleculeDesignStopResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel = "recommended"` - `const SmallMoleculeDesignStopResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelExtra SmallMoleculeDesignStopResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel = "extra"` - `const SmallMoleculeDesignStopResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelAggressive SmallMoleculeDesignStopResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel = "aggressive"` - `const SmallMoleculeDesignStopResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevelDisabled SmallMoleculeDesignStopResponseInputMoleculeFiltersBoltzSmartsCatalogFilterLevel = "disabled"` - `CustomFilters []SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterUnion` Custom filters to apply. Molecules must pass all filters (AND logic). - `type SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterLipinskiFilterResponse 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 SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponse 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 SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseFractionCsp3` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `MolLogp SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseMolLogp` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `MolWt SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseMolWt` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumAromaticRings SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumAromaticRings` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumHAcceptors SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumHAcceptors` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumHDonors SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumHDonors` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumHeteroatoms SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumHeteroatoms` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumRings SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumRings` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumRotatableBonds SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseNumRotatableBonds` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `Tpsa SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterRdkitDescriptorFilterResponseTpsa` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `type SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCustomFilterResponse 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 SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponse struct{…}` Filter molecules using a predefined SMARTS catalog of structural alerts. - `Catalog SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog` Predefined SMARTS catalog to apply. PAINS, BRENK, ChEMBL, and NIH catalogs reject known problematic substructures. - `const SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogPains SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "PAINS"` - `const SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogPainsA SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "PAINS_A"` - `const SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogPainsB SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "PAINS_B"` - `const SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogPainsC SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "PAINS_C"` - `const SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogBrenk SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "BRENK"` - `const SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChembl SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL"` - `const SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblBms SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_BMS"` - `const SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblDundee SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_Dundee"` - `const SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblGlaxo SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_Glaxo"` - `const SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblInpharmatica SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_Inpharmatica"` - `const SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblLint SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_LINT"` - `const SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblMlsmr SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_MLSMR"` - `const SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogChemblSureChEmbl SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "CHEMBL_SureChEMBL"` - `const SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalogNih SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmartsCatalogFilterResponseCatalog = "NIH"` - `Type SmartsCatalogFilter` - `const SmartsCatalogFilterSmartsCatalogFilter SmartsCatalogFilter = "smarts_catalog_filter"` - `type SmallMoleculeDesignStopResponseInputMoleculeFiltersCustomFilterSmilesRegexFilterResponse 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 string` Target workspace ID (admin keys only; ignored for workspace keys) - `Livemode bool` Whether this resource was created with a live API key. - `Progress SmallMoleculeDesignStopResponseProgress` - `NumMoleculesGenerated int64` Number of molecules generated so far - `TotalMoleculesToGenerate int64` Total number of molecules requested - `LatestResultID string` ID of the most recently generated result - `StartedAt Time` - `Status SmallMoleculeDesignStopResponseStatus` - `const SmallMoleculeDesignStopResponseStatusPending SmallMoleculeDesignStopResponseStatus = "pending"` - `const SmallMoleculeDesignStopResponseStatusRunning SmallMoleculeDesignStopResponseStatus = "running"` - `const SmallMoleculeDesignStopResponseStatusSucceeded SmallMoleculeDesignStopResponseStatus = "succeeded"` - `const SmallMoleculeDesignStopResponseStatusFailed SmallMoleculeDesignStopResponseStatus = "failed"` - `const SmallMoleculeDesignStopResponseStatusStopped SmallMoleculeDesignStopResponseStatus = "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.Design.Stop(context.TODO(), "id") if err != nil { panic(err.Error()) } fmt.Printf("%+v\n", response.ID) } ``` ## Delete Data `client.SmallMolecule.Design.DeleteData(ctx, id) (*SmallMoleculeDesignDeleteDataResponse, error)` **post** `/compute/v1/small-molecule/design/{id}/delete-data` Permanently delete the input, output, and result data associated with this design run. The design run record itself is retained with a `data_deleted_at` timestamp. This action is irreversible. ### Parameters - `id string` ### Returns - `type SmallMoleculeDesignDeleteDataResponse struct{…}` - `ID string` ID of the resource whose data was deleted - `DataDeleted bool` - `const SmallMoleculeDesignDeleteDataResponseDataDeletedTrue SmallMoleculeDesignDeleteDataResponseDataDeleted = 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.Design.DeleteData(context.TODO(), "id") if err != nil { panic(err.Error()) } fmt.Printf("%+v\n", response.ID) } ``` ## Estimate Cost `client.SmallMolecule.Design.EstimateCost(ctx, body) (*SmallMoleculeDesignEstimateCostResponse, error)` **post** `/compute/v1/small-molecule/design/estimate-cost` Estimate the billed cost of a small molecule design run without creating any resource or consuming GPU. Includes the SynFlowNet generation charges implied by the scheduler iteration cap plus Boltz2 scoring for each requested molecule. ### Parameters - `body SmallMoleculeDesignEstimateCostParams` - `NumMolecules param.Field[int64]` Number of molecules to generate. Must be between 10 and 1,000,000. - `Target param.Field[SmallMoleculeDesignEstimateCostParamsTarget]` Target protein with binding pocket for small molecule design or screening - `Entities []SmallMoleculeDesignEstimateCostParamsTargetEntity` 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 []SmallMoleculeDesignEstimateCostParamsTargetEntityModificationUnion` Post-translational modifications. Optional; defaults to an empty list when omitted. - `type SmallMoleculeDesignEstimateCostParamsTargetEntityModificationCcdModification 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 SmallMoleculeDesignEstimateCostParamsTargetEntityModificationSmilesModification 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 []SmallMoleculeDesignEstimateCostParamsTargetBond` Covalent bond constraints between atoms in the target complex. Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `Atom1 SmallMoleculeDesignEstimateCostParamsTargetBondAtom1Union` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type SmallMoleculeDesignEstimateCostParamsTargetBondAtom1LigandAtom 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 SmallMoleculeDesignEstimateCostParamsTargetBondAtom1PolymerAtom 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 SmallMoleculeDesignEstimateCostParamsTargetBondAtom2Union` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type SmallMoleculeDesignEstimateCostParamsTargetBondAtom2LigandAtom 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 SmallMoleculeDesignEstimateCostParamsTargetBondAtom2PolymerAtom 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 []SmallMoleculeDesignEstimateCostParamsTargetConstraintUnion` Structural constraints (pocket and contact). Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `type SmallMoleculeDesignEstimateCostParamsTargetConstraintPocketConstraint 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 SmallMoleculeDesignEstimateCostParamsTargetConstraintContactConstraint 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 SmallMoleculeDesignEstimateCostParamsTargetConstraintContactConstraintToken1Union` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type SmallMoleculeDesignEstimateCostParamsTargetConstraintContactConstraintToken1PolymerContactToken struct{…}` - `ChainID string` Chain ID - `ResidueIndex int64` 0-based residue index - `Type PolymerContact` - `const PolymerContactPolymerContact PolymerContact = "polymer_contact"` - `type SmallMoleculeDesignEstimateCostParamsTargetConstraintContactConstraintToken1LigandContactToken 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 SmallMoleculeDesignEstimateCostParamsTargetConstraintContactConstraintToken2Union` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type SmallMoleculeDesignEstimateCostParamsTargetConstraintContactConstraintToken2PolymerContactToken struct{…}` - `ChainID string` Chain ID - `ResidueIndex int64` 0-based residue index - `Type PolymerContact` - `const PolymerContactPolymerContact PolymerContact = "polymer_contact"` - `type SmallMoleculeDesignEstimateCostParamsTargetConstraintContactConstraintToken2LigandContactToken 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. - `ChemicalSpace param.Field[SmallMoleculeDesignEstimateCostParamsChemicalSpace]` Chemical space to constrain generated molecules. Currently only 'enamine_real' (Enamine REAL chemical space) is supported. Additional options may be added in the future. - `const SmallMoleculeDesignEstimateCostParamsChemicalSpaceEnamineReal SmallMoleculeDesignEstimateCostParamsChemicalSpace = "enamine_real"` - `IdempotencyKey param.Field[string]` Client-provided key to prevent duplicate submissions on retries - `MoleculeFilters param.Field[SmallMoleculeDesignEstimateCostParamsMoleculeFilters]` Molecule filtering configuration. Controls both Boltz built-in SMARTS filtering and custom filters. - `BoltzSmartsCatalogFilterLevel SmallMoleculeDesignEstimateCostParamsMoleculeFiltersBoltzSmartsCatalogFilterLevel` 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 SmallMoleculeDesignEstimateCostParamsMoleculeFiltersBoltzSmartsCatalogFilterLevelRecommended SmallMoleculeDesignEstimateCostParamsMoleculeFiltersBoltzSmartsCatalogFilterLevel = "recommended"` - `const SmallMoleculeDesignEstimateCostParamsMoleculeFiltersBoltzSmartsCatalogFilterLevelExtra SmallMoleculeDesignEstimateCostParamsMoleculeFiltersBoltzSmartsCatalogFilterLevel = "extra"` - `const SmallMoleculeDesignEstimateCostParamsMoleculeFiltersBoltzSmartsCatalogFilterLevelAggressive SmallMoleculeDesignEstimateCostParamsMoleculeFiltersBoltzSmartsCatalogFilterLevel = "aggressive"` - `const SmallMoleculeDesignEstimateCostParamsMoleculeFiltersBoltzSmartsCatalogFilterLevelDisabled SmallMoleculeDesignEstimateCostParamsMoleculeFiltersBoltzSmartsCatalogFilterLevel = "disabled"` - `CustomFilters []SmallMoleculeDesignEstimateCostParamsMoleculeFiltersCustomFilterUnion` Custom filters to apply. Molecules must pass all filters (AND logic). - `type SmallMoleculeDesignEstimateCostParamsMoleculeFiltersCustomFilterLipinskiFilter 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 SmallMoleculeDesignEstimateCostParamsMoleculeFiltersCustomFilterRdkitDescriptorFilter 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 SmallMoleculeDesignEstimateCostParamsMoleculeFiltersCustomFilterRdkitDescriptorFilterFractionCsp3` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `MolLogp SmallMoleculeDesignEstimateCostParamsMoleculeFiltersCustomFilterRdkitDescriptorFilterMolLogp` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `MolWt SmallMoleculeDesignEstimateCostParamsMoleculeFiltersCustomFilterRdkitDescriptorFilterMolWt` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumAromaticRings SmallMoleculeDesignEstimateCostParamsMoleculeFiltersCustomFilterRdkitDescriptorFilterNumAromaticRings` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumHAcceptors SmallMoleculeDesignEstimateCostParamsMoleculeFiltersCustomFilterRdkitDescriptorFilterNumHAcceptors` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumHDonors SmallMoleculeDesignEstimateCostParamsMoleculeFiltersCustomFilterRdkitDescriptorFilterNumHDonors` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumHeteroatoms SmallMoleculeDesignEstimateCostParamsMoleculeFiltersCustomFilterRdkitDescriptorFilterNumHeteroatoms` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumRings SmallMoleculeDesignEstimateCostParamsMoleculeFiltersCustomFilterRdkitDescriptorFilterNumRings` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `NumRotatableBonds SmallMoleculeDesignEstimateCostParamsMoleculeFiltersCustomFilterRdkitDescriptorFilterNumRotatableBonds` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `Tpsa SmallMoleculeDesignEstimateCostParamsMoleculeFiltersCustomFilterRdkitDescriptorFilterTpsa` Min/max range constraint for an RDKit molecular descriptor - `Max float64` Maximum allowed value (inclusive) - `Min float64` Minimum allowed value (inclusive) - `type SmallMoleculeDesignEstimateCostParamsMoleculeFiltersCustomFilterSmartsCustomFilter 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 SmallMoleculeDesignEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilter struct{…}` Filter molecules using a predefined SMARTS catalog of structural alerts. - `Catalog SmallMoleculeDesignEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog` Predefined SMARTS catalog to apply. PAINS, BRENK, ChEMBL, and NIH catalogs reject known problematic substructures. - `const SmallMoleculeDesignEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogPains SmallMoleculeDesignEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "PAINS"` - `const SmallMoleculeDesignEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogPainsA SmallMoleculeDesignEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "PAINS_A"` - `const SmallMoleculeDesignEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogPainsB SmallMoleculeDesignEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "PAINS_B"` - `const SmallMoleculeDesignEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogPainsC SmallMoleculeDesignEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "PAINS_C"` - `const SmallMoleculeDesignEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogBrenk SmallMoleculeDesignEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "BRENK"` - `const SmallMoleculeDesignEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogChembl SmallMoleculeDesignEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "CHEMBL"` - `const SmallMoleculeDesignEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogChemblBms SmallMoleculeDesignEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "CHEMBL_BMS"` - `const SmallMoleculeDesignEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogChemblDundee SmallMoleculeDesignEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "CHEMBL_Dundee"` - `const SmallMoleculeDesignEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogChemblGlaxo SmallMoleculeDesignEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "CHEMBL_Glaxo"` - `const SmallMoleculeDesignEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogChemblInpharmatica SmallMoleculeDesignEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "CHEMBL_Inpharmatica"` - `const SmallMoleculeDesignEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogChemblLint SmallMoleculeDesignEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "CHEMBL_LINT"` - `const SmallMoleculeDesignEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogChemblMlsmr SmallMoleculeDesignEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "CHEMBL_MLSMR"` - `const SmallMoleculeDesignEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogChemblSureChEmbl SmallMoleculeDesignEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "CHEMBL_SureChEMBL"` - `const SmallMoleculeDesignEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalogNih SmallMoleculeDesignEstimateCostParamsMoleculeFiltersCustomFilterSmartsCatalogFilterCatalog = "NIH"` - `Type SmartsCatalogFilter` - `const SmartsCatalogFilterSmartsCatalogFilter SmartsCatalogFilter = "smarts_catalog_filter"` - `type SmallMoleculeDesignEstimateCostParamsMoleculeFiltersCustomFilterSmilesRegexFilter 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 SmallMoleculeDesignEstimateCostResponse struct{…}` Estimate response with monetary values encoded as decimal strings to preserve precision. - `Breakdown SmallMoleculeDesignEstimateCostResponseBreakdown` Cost breakdown for the billed application. - `Application SmallMoleculeDesignEstimateCostResponseBreakdownApplication` - `const SmallMoleculeDesignEstimateCostResponseBreakdownApplicationStructureAndBinding SmallMoleculeDesignEstimateCostResponseBreakdownApplication = "structure_and_binding"` - `const SmallMoleculeDesignEstimateCostResponseBreakdownApplicationSmallMoleculeDesign SmallMoleculeDesignEstimateCostResponseBreakdownApplication = "small_molecule_design"` - `const SmallMoleculeDesignEstimateCostResponseBreakdownApplicationSmallMoleculeLibraryScreen SmallMoleculeDesignEstimateCostResponseBreakdownApplication = "small_molecule_library_screen"` - `const SmallMoleculeDesignEstimateCostResponseBreakdownApplicationProteinDesign SmallMoleculeDesignEstimateCostResponseBreakdownApplication = "protein_design"` - `const SmallMoleculeDesignEstimateCostResponseBreakdownApplicationProteinLibraryScreen SmallMoleculeDesignEstimateCostResponseBreakdownApplication = "protein_library_screen"` - `const SmallMoleculeDesignEstimateCostResponseBreakdownApplicationAdme SmallMoleculeDesignEstimateCostResponseBreakdownApplication = "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.Design.EstimateCost(context.TODO(), boltzapi.SmallMoleculeDesignEstimateCostParams{ NumMolecules: 10, Target: boltzapi.SmallMoleculeDesignEstimateCostParamsTarget{ Entities: []boltzapi.SmallMoleculeDesignEstimateCostParamsTargetEntity{boltzapi.SmallMoleculeDesignEstimateCostParamsTargetEntity{ ChainIDs: []string{"string"}, Value: "value", }}, }, }) if err != nil { panic(err.Error()) } fmt.Printf("%+v\n", response.Breakdown) } ```