# Structure And Binding ## Start `client.Predictions.StructureAndBinding.Start(ctx, body) (*PredictionStructureAndBindingStartResponse, error)` **post** `/compute/v1/predictions/structure-and-binding` Submit a prediction job that produces 3D structure coordinates and confidence scores for the input molecular complex, with optional binding metrics. ### Parameters - `body PredictionStructureAndBindingStartParams` - `Input param.Field[PredictionStructureAndBindingStartParamsInput]` - `Entities []PredictionStructureAndBindingStartParamsInputEntityUnion` Entities (proteins, RNA, DNA, ligands) forming the complex to predict. Order determines chain assignment. - `type PredictionStructureAndBindingStartParamsInputEntityProteinEntity struct{…}` - `ChainIDs []string` Chain IDs for this entity - `Type Protein` - `const ProteinProtein Protein = "protein"` - `Value string` Amino acid sequence (one-letter codes) - `Cyclic bool` Whether the sequence is cyclic - `Modifications []PredictionStructureAndBindingStartParamsInputEntityProteinEntityModificationUnion` Post-translational modifications. Optional; defaults to an empty list when omitted. - `type PredictionStructureAndBindingStartParamsInputEntityProteinEntityModificationCcdModification 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 PredictionStructureAndBindingStartParamsInputEntityProteinEntityModificationSmilesModification struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Smiles` - `const SmilesSmiles Smiles = "smiles"` - `Value string` SMILES string for the modification - `type PredictionStructureAndBindingStartParamsInputEntityRnaEntity struct{…}` - `ChainIDs []string` Chain IDs for this entity - `Type Rna` - `const RnaRna Rna = "rna"` - `Value string` RNA nucleotide sequence (A, C, G, U, N) - `Cyclic bool` Whether the sequence is cyclic - `Modifications []PredictionStructureAndBindingStartParamsInputEntityRnaEntityModificationUnion` Chemical modifications. Optional; defaults to an empty list when omitted. - `type PredictionStructureAndBindingStartParamsInputEntityRnaEntityModificationCcdModification 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 PredictionStructureAndBindingStartParamsInputEntityRnaEntityModificationSmilesModification struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Smiles` - `const SmilesSmiles Smiles = "smiles"` - `Value string` SMILES string for the modification - `type PredictionStructureAndBindingStartParamsInputEntityDnaEntity struct{…}` - `ChainIDs []string` Chain IDs for this entity - `Type Dna` - `const DnaDna Dna = "dna"` - `Value string` DNA nucleotide sequence (A, C, G, T, N) - `Cyclic bool` Whether the sequence is cyclic - `Modifications []PredictionStructureAndBindingStartParamsInputEntityDnaEntityModificationUnion` Chemical modifications. Optional; defaults to an empty list when omitted. - `type PredictionStructureAndBindingStartParamsInputEntityDnaEntityModificationCcdModification 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 PredictionStructureAndBindingStartParamsInputEntityDnaEntityModificationSmilesModification struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Smiles` - `const SmilesSmiles Smiles = "smiles"` - `Value string` SMILES string for the modification - `type PredictionStructureAndBindingStartParamsInputEntityLigandCcdEntity struct{…}` - `ChainIDs []string` Chain IDs for this ligand - `Type LigandCcd` - `const LigandCcdLigandCcd LigandCcd = "ligand_ccd"` - `Value string` CCD code (e.g., ATP, ADP) - `type PredictionStructureAndBindingStartParamsInputEntityLigandSmilesEntity struct{…}` - `ChainIDs []string` Chain IDs for this ligand - `Type LigandSmiles` - `const LigandSmilesLigandSmiles LigandSmiles = "ligand_smiles"` - `Value string` SMILES string representing the ligand - `Binding PredictionStructureAndBindingStartParamsInputBindingUnion` - `type PredictionStructureAndBindingStartParamsInputBindingLigandProteinBinding struct{…}` - `BinderChainID string` Chain ID of the ligand binder (must have exactly 1 copy, <50 atoms, and only ligands+proteins in entities) - `Type LigandProteinBinding` - `const LigandProteinBindingLigandProteinBinding LigandProteinBinding = "ligand_protein_binding"` - `type PredictionStructureAndBindingStartParamsInputBindingProteinProteinBinding struct{…}` - `BinderChainIDs []string` Chain IDs of the protein binders - `Type ProteinProteinBinding` - `const ProteinProteinBindingProteinProteinBinding ProteinProteinBinding = "protein_protein_binding"` - `Bonds []PredictionStructureAndBindingStartParamsInputBond` Bond constraints between atoms. Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `Atom1 PredictionStructureAndBindingStartParamsInputBondAtom1Union` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type PredictionStructureAndBindingStartParamsInputBondAtom1LigandAtom 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 PredictionStructureAndBindingStartParamsInputBondAtom1PolymerAtom 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 PredictionStructureAndBindingStartParamsInputBondAtom2Union` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type PredictionStructureAndBindingStartParamsInputBondAtom2LigandAtom 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 PredictionStructureAndBindingStartParamsInputBondAtom2PolymerAtom 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 []PredictionStructureAndBindingStartParamsInputConstraintUnion` Structural constraints (pocket and contact). Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `type PredictionStructureAndBindingStartParamsInputConstraintPocketConstraint 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 PredictionStructureAndBindingStartParamsInputConstraintContactConstraint 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 PredictionStructureAndBindingStartParamsInputConstraintContactConstraintToken1Union` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type PredictionStructureAndBindingStartParamsInputConstraintContactConstraintToken1PolymerContactToken struct{…}` - `ChainID string` Chain ID - `ResidueIndex int64` 0-based residue index - `Type PolymerContact` - `const PolymerContactPolymerContact PolymerContact = "polymer_contact"` - `type PredictionStructureAndBindingStartParamsInputConstraintContactConstraintToken1LigandContactToken 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 PredictionStructureAndBindingStartParamsInputConstraintContactConstraintToken2Union` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type PredictionStructureAndBindingStartParamsInputConstraintContactConstraintToken2PolymerContactToken struct{…}` - `ChainID string` Chain ID - `ResidueIndex int64` 0-based residue index - `Type PolymerContact` - `const PolymerContactPolymerContact PolymerContact = "polymer_contact"` - `type PredictionStructureAndBindingStartParamsInputConstraintContactConstraintToken2LigandContactToken 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 - `ModelOptions PredictionStructureAndBindingStartParamsInputModelOptions` - `RecyclingSteps int64` The number of recycling steps to use for prediction. Default is 3. - `SamplingSteps int64` The number of sampling steps to use for prediction. Default is 200. - `StepScale float64` Diffusion step scale (temperature). Controls sampling diversity — higher values produce more varied structures. Default is 1.638. - `NumSamples int64` Number of structure samples to generate - `Model param.Field[Boltz2_1]` Model to use for prediction - `const Boltz2_1Boltz2_1 Boltz2_1 = "boltz-2.1"` - `IdempotencyKey param.Field[string]` Client-provided key to prevent duplicate submissions on retries - `WorkspaceID param.Field[string]` Target workspace ID (admin keys only; ignored for workspace keys) ### Returns - `type PredictionStructureAndBindingStartResponse struct{…}` - `ID string` Unique prediction identifier - `CompletedAt Time` - `CreatedAt Time` - `DataDeletedAt Time` When the input/output data was deleted, or null if still available - `Error PredictionStructureAndBindingStartResponseError` Error details when failed - `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. - `ExpiresAt Time` When this resource and its associated data will be permanently deleted. Null while still in progress. - `Input PredictionStructureAndBindingStartResponseInput` Prediction input (null if data deleted) - `Entities []PredictionStructureAndBindingStartResponseInputEntityUnion` Entities (proteins, RNA, DNA, ligands) forming the complex to predict. Order determines chain assignment. - `type PredictionStructureAndBindingStartResponseInputEntityProteinEntityResponse struct{…}` - `ChainIDs []string` Chain IDs for this entity - `Type Protein` - `const ProteinProtein Protein = "protein"` - `Value string` Amino acid sequence (one-letter codes) - `Cyclic bool` Whether the sequence is cyclic - `Modifications []PredictionStructureAndBindingStartResponseInputEntityProteinEntityResponseModificationUnion` Post-translational modifications. Optional; defaults to an empty list when omitted. - `type PredictionStructureAndBindingStartResponseInputEntityProteinEntityResponseModificationCcdModificationResponse 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 PredictionStructureAndBindingStartResponseInputEntityProteinEntityResponseModificationSmilesModificationResponse struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Smiles` - `const SmilesSmiles Smiles = "smiles"` - `Value string` SMILES string for the modification - `type PredictionStructureAndBindingStartResponseInputEntityRnaEntityResponse struct{…}` - `ChainIDs []string` Chain IDs for this entity - `Type Rna` - `const RnaRna Rna = "rna"` - `Value string` RNA nucleotide sequence (A, C, G, U, N) - `Cyclic bool` Whether the sequence is cyclic - `Modifications []PredictionStructureAndBindingStartResponseInputEntityRnaEntityResponseModificationUnion` Chemical modifications. Optional; defaults to an empty list when omitted. - `type PredictionStructureAndBindingStartResponseInputEntityRnaEntityResponseModificationCcdModificationResponse 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 PredictionStructureAndBindingStartResponseInputEntityRnaEntityResponseModificationSmilesModificationResponse struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Smiles` - `const SmilesSmiles Smiles = "smiles"` - `Value string` SMILES string for the modification - `type PredictionStructureAndBindingStartResponseInputEntityDnaEntityResponse struct{…}` - `ChainIDs []string` Chain IDs for this entity - `Type Dna` - `const DnaDna Dna = "dna"` - `Value string` DNA nucleotide sequence (A, C, G, T, N) - `Cyclic bool` Whether the sequence is cyclic - `Modifications []PredictionStructureAndBindingStartResponseInputEntityDnaEntityResponseModificationUnion` Chemical modifications. Optional; defaults to an empty list when omitted. - `type PredictionStructureAndBindingStartResponseInputEntityDnaEntityResponseModificationCcdModificationResponse 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 PredictionStructureAndBindingStartResponseInputEntityDnaEntityResponseModificationSmilesModificationResponse struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Smiles` - `const SmilesSmiles Smiles = "smiles"` - `Value string` SMILES string for the modification - `type PredictionStructureAndBindingStartResponseInputEntityLigandCcdEntityResponse struct{…}` - `ChainIDs []string` Chain IDs for this ligand - `Type LigandCcd` - `const LigandCcdLigandCcd LigandCcd = "ligand_ccd"` - `Value string` CCD code (e.g., ATP, ADP) - `type PredictionStructureAndBindingStartResponseInputEntityLigandSmilesEntityResponse struct{…}` - `ChainIDs []string` Chain IDs for this ligand - `Type LigandSmiles` - `const LigandSmilesLigandSmiles LigandSmiles = "ligand_smiles"` - `Value string` SMILES string representing the ligand - `Binding PredictionStructureAndBindingStartResponseInputBindingUnion` - `type PredictionStructureAndBindingStartResponseInputBindingLigandProteinBindingResponse struct{…}` - `BinderChainID string` Chain ID of the ligand binder (must have exactly 1 copy, <50 atoms, and only ligands+proteins in entities) - `Type LigandProteinBinding` - `const LigandProteinBindingLigandProteinBinding LigandProteinBinding = "ligand_protein_binding"` - `type PredictionStructureAndBindingStartResponseInputBindingProteinProteinBindingResponse struct{…}` - `BinderChainIDs []string` Chain IDs of the protein binders - `Type ProteinProteinBinding` - `const ProteinProteinBindingProteinProteinBinding ProteinProteinBinding = "protein_protein_binding"` - `Bonds []PredictionStructureAndBindingStartResponseInputBond` Bond constraints between atoms. Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `Atom1 PredictionStructureAndBindingStartResponseInputBondAtom1Union` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type PredictionStructureAndBindingStartResponseInputBondAtom1LigandAtomResponse 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 PredictionStructureAndBindingStartResponseInputBondAtom1PolymerAtomResponse 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 PredictionStructureAndBindingStartResponseInputBondAtom2Union` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type PredictionStructureAndBindingStartResponseInputBondAtom2LigandAtomResponse 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 PredictionStructureAndBindingStartResponseInputBondAtom2PolymerAtomResponse 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 []PredictionStructureAndBindingStartResponseInputConstraintUnion` Structural constraints (pocket and contact). Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `type PredictionStructureAndBindingStartResponseInputConstraintPocketConstraintResponse 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 PredictionStructureAndBindingStartResponseInputConstraintContactConstraintResponse 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 PredictionStructureAndBindingStartResponseInputConstraintContactConstraintResponseToken1Union` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type PredictionStructureAndBindingStartResponseInputConstraintContactConstraintResponseToken1PolymerContactTokenResponse struct{…}` - `ChainID string` Chain ID - `ResidueIndex int64` 0-based residue index - `Type PolymerContact` - `const PolymerContactPolymerContact PolymerContact = "polymer_contact"` - `type PredictionStructureAndBindingStartResponseInputConstraintContactConstraintResponseToken1LigandContactTokenResponse 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 PredictionStructureAndBindingStartResponseInputConstraintContactConstraintResponseToken2Union` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type PredictionStructureAndBindingStartResponseInputConstraintContactConstraintResponseToken2PolymerContactTokenResponse struct{…}` - `ChainID string` Chain ID - `ResidueIndex int64` 0-based residue index - `Type PolymerContact` - `const PolymerContactPolymerContact PolymerContact = "polymer_contact"` - `type PredictionStructureAndBindingStartResponseInputConstraintContactConstraintResponseToken2LigandContactTokenResponse 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 - `ModelOptions PredictionStructureAndBindingStartResponseInputModelOptions` - `RecyclingSteps int64` The number of recycling steps to use for prediction. Default is 3. - `SamplingSteps int64` The number of sampling steps to use for prediction. Default is 200. - `StepScale float64` Diffusion step scale (temperature). Controls sampling diversity — higher values produce more varied structures. Default is 1.638. - `NumSamples int64` Number of structure samples to generate - `Livemode bool` Whether this resource was created with a live API key. - `Model Boltz2_1` Model used for prediction - `const Boltz2_1Boltz2_1 Boltz2_1 = "boltz-2.1"` - `Output PredictionStructureAndBindingStartResponseOutput` Prediction output when succeeded - `AllSampleResults []PredictionStructureAndBindingStartResponseOutputAllSampleResult` Per-sample structure results - `Metrics PredictionStructureAndBindingStartResponseOutputAllSampleResultMetrics` - `ComplexIpde float64` Complex interface predicted distance error. Lower is better. - `ComplexIplddt float64` Complex interface pLDDT (0-1 float). Confidence at inter-chain interfaces. - `ComplexPde float64` Complex predicted distance error. Lower is better. - `ComplexPlddt float64` Complex pLDDT (0-1 float). Per-residue confidence averaged over the complex. - `Iptm float64` Interface predicted TM score (0-1). Confidence in domain interfaces. - `LigandIptm float64` Ligand interface pTM (0-1). Only present when ligands are included. - `ProteinIptm float64` Protein-protein interface pTM (0-1). Only present for multi-protein complexes. - `Ptm float64` Predicted TM score (0-1). Global structure quality. - `StructureConfidence float64` Overall structure confidence (0-1). - `Structure PredictionStructureAndBindingStartResponseOutputAllSampleResultStructure` - `URL string` URL to download the file - `URLExpiresAt Time` When the presigned URL expires - `BestSample PredictionStructureAndBindingStartResponseOutputBestSample` - `Metrics PredictionStructureAndBindingStartResponseOutputBestSampleMetrics` - `ComplexIpde float64` Complex interface predicted distance error. Lower is better. - `ComplexIplddt float64` Complex interface pLDDT (0-1 float). Confidence at inter-chain interfaces. - `ComplexPde float64` Complex predicted distance error. Lower is better. - `ComplexPlddt float64` Complex pLDDT (0-1 float). Per-residue confidence averaged over the complex. - `Iptm float64` Interface predicted TM score (0-1). Confidence in domain interfaces. - `LigandIptm float64` Ligand interface pTM (0-1). Only present when ligands are included. - `ProteinIptm float64` Protein-protein interface pTM (0-1). Only present for multi-protein complexes. - `Ptm float64` Predicted TM score (0-1). Global structure quality. - `StructureConfidence float64` Overall structure confidence (0-1). - `Structure PredictionStructureAndBindingStartResponseOutputBestSampleStructure` - `URL string` URL to download the file - `URLExpiresAt Time` When the presigned URL expires - `Archive PredictionStructureAndBindingStartResponseOutputArchive` - `URL string` URL to download the file - `URLExpiresAt Time` When the presigned URL expires - `BindingMetrics PredictionStructureAndBindingStartResponseOutputBindingMetricsUnion` - `type PredictionStructureAndBindingStartResponseOutputBindingMetricsLigandProteinBindingMetrics struct{…}` - `BindingConfidence float64` Confidence that binding occurs (0-1). Primary metric for hit discovery. - `OptimizationScore float64` Binding strength ranking score for lead optimization. Higher values indicate stronger predicted binding. - `Type LigandProteinBindingMetrics` - `const LigandProteinBindingMetricsLigandProteinBindingMetrics LigandProteinBindingMetrics = "ligand_protein_binding_metrics"` - `type PredictionStructureAndBindingStartResponseOutputBindingMetricsProteinProteinBindingMetrics struct{…}` - `BindingConfidence float64` Confidence that binding occurs (0-1). Primary metric for hit discovery. - `Type ProteinProteinBindingMetrics` - `const ProteinProteinBindingMetricsProteinProteinBindingMetrics ProteinProteinBindingMetrics = "protein_protein_binding_metrics"` - `StartedAt Time` - `Status PredictionStructureAndBindingStartResponseStatus` - `const PredictionStructureAndBindingStartResponseStatusPending PredictionStructureAndBindingStartResponseStatus = "pending"` - `const PredictionStructureAndBindingStartResponseStatusRunning PredictionStructureAndBindingStartResponseStatus = "running"` - `const PredictionStructureAndBindingStartResponseStatusSucceeded PredictionStructureAndBindingStartResponseStatus = "succeeded"` - `const PredictionStructureAndBindingStartResponseStatusFailed PredictionStructureAndBindingStartResponseStatus = "failed"` - `Version string` Model version used for prediction - `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.Predictions.StructureAndBinding.Start(context.TODO(), boltzapi.PredictionStructureAndBindingStartParams{ Input: boltzapi.PredictionStructureAndBindingStartParamsInput{ Entities: []boltzapi.PredictionStructureAndBindingStartParamsInputEntityUnion{boltzapi.PredictionStructureAndBindingStartParamsInputEntityUnion{ OfPredictionStructureAndBindingStartsInputEntityProteinEntity: &boltzapi.PredictionStructureAndBindingStartParamsInputEntityProteinEntity{ ChainIDs: []string{"string"}, Value: "value", }, }}, }, Model: "boltz-2.1", }) if err != nil { panic(err.Error()) } fmt.Printf("%+v\n", response.ID) } ``` ## List `client.Predictions.StructureAndBinding.List(ctx, query) (*CursorPage[PredictionStructureAndBindingListResponse], error)` **get** `/compute/v1/predictions/structure-and-binding` List structure and binding predictions, optionally filtered by workspace ### Parameters - `query PredictionStructureAndBindingListParams` - `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 PredictionStructureAndBindingListResponse struct{…}` - `ID string` Unique prediction identifier - `CompletedAt Time` - `CreatedAt Time` - `DataDeletedAt Time` When the input/output data was deleted, or null if still available - `Error PredictionStructureAndBindingListResponseError` Error details when failed - `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. - `ExpiresAt Time` When this resource and its associated data will be permanently deleted. Null while still in progress. - `Livemode bool` Whether this resource was created with a live API key. - `Model Boltz2_1` Model used for prediction - `const Boltz2_1Boltz2_1 Boltz2_1 = "boltz-2.1"` - `StartedAt Time` - `Status PredictionStructureAndBindingListResponseStatus` - `const PredictionStructureAndBindingListResponseStatusPending PredictionStructureAndBindingListResponseStatus = "pending"` - `const PredictionStructureAndBindingListResponseStatusRunning PredictionStructureAndBindingListResponseStatus = "running"` - `const PredictionStructureAndBindingListResponseStatusSucceeded PredictionStructureAndBindingListResponseStatus = "succeeded"` - `const PredictionStructureAndBindingListResponseStatusFailed PredictionStructureAndBindingListResponseStatus = "failed"` - `Version string` Model version used for prediction - `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.Predictions.StructureAndBinding.List(context.TODO(), boltzapi.PredictionStructureAndBindingListParams{ }) if err != nil { panic(err.Error()) } fmt.Printf("%+v\n", page) } ``` ## Retrieve `client.Predictions.StructureAndBinding.Get(ctx, id, query) (*PredictionStructureAndBindingGetResponse, error)` **get** `/compute/v1/predictions/structure-and-binding/{id}` Retrieve a prediction by ID, including its status and results. ### Parameters - `id string` - `query PredictionStructureAndBindingGetParams` - `WorkspaceID param.Field[string]` Workspace ID. Only used with admin API keys. Ignored (or validated) for workspace-scoped keys. ### Returns - `type PredictionStructureAndBindingGetResponse struct{…}` - `ID string` Unique prediction identifier - `CompletedAt Time` - `CreatedAt Time` - `DataDeletedAt Time` When the input/output data was deleted, or null if still available - `Error PredictionStructureAndBindingGetResponseError` Error details when failed - `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. - `ExpiresAt Time` When this resource and its associated data will be permanently deleted. Null while still in progress. - `Input PredictionStructureAndBindingGetResponseInput` Prediction input (null if data deleted) - `Entities []PredictionStructureAndBindingGetResponseInputEntityUnion` Entities (proteins, RNA, DNA, ligands) forming the complex to predict. Order determines chain assignment. - `type PredictionStructureAndBindingGetResponseInputEntityProteinEntityResponse struct{…}` - `ChainIDs []string` Chain IDs for this entity - `Type Protein` - `const ProteinProtein Protein = "protein"` - `Value string` Amino acid sequence (one-letter codes) - `Cyclic bool` Whether the sequence is cyclic - `Modifications []PredictionStructureAndBindingGetResponseInputEntityProteinEntityResponseModificationUnion` Post-translational modifications. Optional; defaults to an empty list when omitted. - `type PredictionStructureAndBindingGetResponseInputEntityProteinEntityResponseModificationCcdModificationResponse 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 PredictionStructureAndBindingGetResponseInputEntityProteinEntityResponseModificationSmilesModificationResponse struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Smiles` - `const SmilesSmiles Smiles = "smiles"` - `Value string` SMILES string for the modification - `type PredictionStructureAndBindingGetResponseInputEntityRnaEntityResponse struct{…}` - `ChainIDs []string` Chain IDs for this entity - `Type Rna` - `const RnaRna Rna = "rna"` - `Value string` RNA nucleotide sequence (A, C, G, U, N) - `Cyclic bool` Whether the sequence is cyclic - `Modifications []PredictionStructureAndBindingGetResponseInputEntityRnaEntityResponseModificationUnion` Chemical modifications. Optional; defaults to an empty list when omitted. - `type PredictionStructureAndBindingGetResponseInputEntityRnaEntityResponseModificationCcdModificationResponse 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 PredictionStructureAndBindingGetResponseInputEntityRnaEntityResponseModificationSmilesModificationResponse struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Smiles` - `const SmilesSmiles Smiles = "smiles"` - `Value string` SMILES string for the modification - `type PredictionStructureAndBindingGetResponseInputEntityDnaEntityResponse struct{…}` - `ChainIDs []string` Chain IDs for this entity - `Type Dna` - `const DnaDna Dna = "dna"` - `Value string` DNA nucleotide sequence (A, C, G, T, N) - `Cyclic bool` Whether the sequence is cyclic - `Modifications []PredictionStructureAndBindingGetResponseInputEntityDnaEntityResponseModificationUnion` Chemical modifications. Optional; defaults to an empty list when omitted. - `type PredictionStructureAndBindingGetResponseInputEntityDnaEntityResponseModificationCcdModificationResponse 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 PredictionStructureAndBindingGetResponseInputEntityDnaEntityResponseModificationSmilesModificationResponse struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Smiles` - `const SmilesSmiles Smiles = "smiles"` - `Value string` SMILES string for the modification - `type PredictionStructureAndBindingGetResponseInputEntityLigandCcdEntityResponse struct{…}` - `ChainIDs []string` Chain IDs for this ligand - `Type LigandCcd` - `const LigandCcdLigandCcd LigandCcd = "ligand_ccd"` - `Value string` CCD code (e.g., ATP, ADP) - `type PredictionStructureAndBindingGetResponseInputEntityLigandSmilesEntityResponse struct{…}` - `ChainIDs []string` Chain IDs for this ligand - `Type LigandSmiles` - `const LigandSmilesLigandSmiles LigandSmiles = "ligand_smiles"` - `Value string` SMILES string representing the ligand - `Binding PredictionStructureAndBindingGetResponseInputBindingUnion` - `type PredictionStructureAndBindingGetResponseInputBindingLigandProteinBindingResponse struct{…}` - `BinderChainID string` Chain ID of the ligand binder (must have exactly 1 copy, <50 atoms, and only ligands+proteins in entities) - `Type LigandProteinBinding` - `const LigandProteinBindingLigandProteinBinding LigandProteinBinding = "ligand_protein_binding"` - `type PredictionStructureAndBindingGetResponseInputBindingProteinProteinBindingResponse struct{…}` - `BinderChainIDs []string` Chain IDs of the protein binders - `Type ProteinProteinBinding` - `const ProteinProteinBindingProteinProteinBinding ProteinProteinBinding = "protein_protein_binding"` - `Bonds []PredictionStructureAndBindingGetResponseInputBond` Bond constraints between atoms. Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `Atom1 PredictionStructureAndBindingGetResponseInputBondAtom1Union` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type PredictionStructureAndBindingGetResponseInputBondAtom1LigandAtomResponse 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 PredictionStructureAndBindingGetResponseInputBondAtom1PolymerAtomResponse 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 PredictionStructureAndBindingGetResponseInputBondAtom2Union` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type PredictionStructureAndBindingGetResponseInputBondAtom2LigandAtomResponse 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 PredictionStructureAndBindingGetResponseInputBondAtom2PolymerAtomResponse 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 []PredictionStructureAndBindingGetResponseInputConstraintUnion` Structural constraints (pocket and contact). Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `type PredictionStructureAndBindingGetResponseInputConstraintPocketConstraintResponse 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 PredictionStructureAndBindingGetResponseInputConstraintContactConstraintResponse 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 PredictionStructureAndBindingGetResponseInputConstraintContactConstraintResponseToken1Union` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type PredictionStructureAndBindingGetResponseInputConstraintContactConstraintResponseToken1PolymerContactTokenResponse struct{…}` - `ChainID string` Chain ID - `ResidueIndex int64` 0-based residue index - `Type PolymerContact` - `const PolymerContactPolymerContact PolymerContact = "polymer_contact"` - `type PredictionStructureAndBindingGetResponseInputConstraintContactConstraintResponseToken1LigandContactTokenResponse 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 PredictionStructureAndBindingGetResponseInputConstraintContactConstraintResponseToken2Union` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type PredictionStructureAndBindingGetResponseInputConstraintContactConstraintResponseToken2PolymerContactTokenResponse struct{…}` - `ChainID string` Chain ID - `ResidueIndex int64` 0-based residue index - `Type PolymerContact` - `const PolymerContactPolymerContact PolymerContact = "polymer_contact"` - `type PredictionStructureAndBindingGetResponseInputConstraintContactConstraintResponseToken2LigandContactTokenResponse 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 - `ModelOptions PredictionStructureAndBindingGetResponseInputModelOptions` - `RecyclingSteps int64` The number of recycling steps to use for prediction. Default is 3. - `SamplingSteps int64` The number of sampling steps to use for prediction. Default is 200. - `StepScale float64` Diffusion step scale (temperature). Controls sampling diversity — higher values produce more varied structures. Default is 1.638. - `NumSamples int64` Number of structure samples to generate - `Livemode bool` Whether this resource was created with a live API key. - `Model Boltz2_1` Model used for prediction - `const Boltz2_1Boltz2_1 Boltz2_1 = "boltz-2.1"` - `Output PredictionStructureAndBindingGetResponseOutput` Prediction output when succeeded - `AllSampleResults []PredictionStructureAndBindingGetResponseOutputAllSampleResult` Per-sample structure results - `Metrics PredictionStructureAndBindingGetResponseOutputAllSampleResultMetrics` - `ComplexIpde float64` Complex interface predicted distance error. Lower is better. - `ComplexIplddt float64` Complex interface pLDDT (0-1 float). Confidence at inter-chain interfaces. - `ComplexPde float64` Complex predicted distance error. Lower is better. - `ComplexPlddt float64` Complex pLDDT (0-1 float). Per-residue confidence averaged over the complex. - `Iptm float64` Interface predicted TM score (0-1). Confidence in domain interfaces. - `LigandIptm float64` Ligand interface pTM (0-1). Only present when ligands are included. - `ProteinIptm float64` Protein-protein interface pTM (0-1). Only present for multi-protein complexes. - `Ptm float64` Predicted TM score (0-1). Global structure quality. - `StructureConfidence float64` Overall structure confidence (0-1). - `Structure PredictionStructureAndBindingGetResponseOutputAllSampleResultStructure` - `URL string` URL to download the file - `URLExpiresAt Time` When the presigned URL expires - `BestSample PredictionStructureAndBindingGetResponseOutputBestSample` - `Metrics PredictionStructureAndBindingGetResponseOutputBestSampleMetrics` - `ComplexIpde float64` Complex interface predicted distance error. Lower is better. - `ComplexIplddt float64` Complex interface pLDDT (0-1 float). Confidence at inter-chain interfaces. - `ComplexPde float64` Complex predicted distance error. Lower is better. - `ComplexPlddt float64` Complex pLDDT (0-1 float). Per-residue confidence averaged over the complex. - `Iptm float64` Interface predicted TM score (0-1). Confidence in domain interfaces. - `LigandIptm float64` Ligand interface pTM (0-1). Only present when ligands are included. - `ProteinIptm float64` Protein-protein interface pTM (0-1). Only present for multi-protein complexes. - `Ptm float64` Predicted TM score (0-1). Global structure quality. - `StructureConfidence float64` Overall structure confidence (0-1). - `Structure PredictionStructureAndBindingGetResponseOutputBestSampleStructure` - `URL string` URL to download the file - `URLExpiresAt Time` When the presigned URL expires - `Archive PredictionStructureAndBindingGetResponseOutputArchive` - `URL string` URL to download the file - `URLExpiresAt Time` When the presigned URL expires - `BindingMetrics PredictionStructureAndBindingGetResponseOutputBindingMetricsUnion` - `type PredictionStructureAndBindingGetResponseOutputBindingMetricsLigandProteinBindingMetrics struct{…}` - `BindingConfidence float64` Confidence that binding occurs (0-1). Primary metric for hit discovery. - `OptimizationScore float64` Binding strength ranking score for lead optimization. Higher values indicate stronger predicted binding. - `Type LigandProteinBindingMetrics` - `const LigandProteinBindingMetricsLigandProteinBindingMetrics LigandProteinBindingMetrics = "ligand_protein_binding_metrics"` - `type PredictionStructureAndBindingGetResponseOutputBindingMetricsProteinProteinBindingMetrics struct{…}` - `BindingConfidence float64` Confidence that binding occurs (0-1). Primary metric for hit discovery. - `Type ProteinProteinBindingMetrics` - `const ProteinProteinBindingMetricsProteinProteinBindingMetrics ProteinProteinBindingMetrics = "protein_protein_binding_metrics"` - `StartedAt Time` - `Status PredictionStructureAndBindingGetResponseStatus` - `const PredictionStructureAndBindingGetResponseStatusPending PredictionStructureAndBindingGetResponseStatus = "pending"` - `const PredictionStructureAndBindingGetResponseStatusRunning PredictionStructureAndBindingGetResponseStatus = "running"` - `const PredictionStructureAndBindingGetResponseStatusSucceeded PredictionStructureAndBindingGetResponseStatus = "succeeded"` - `const PredictionStructureAndBindingGetResponseStatusFailed PredictionStructureAndBindingGetResponseStatus = "failed"` - `Version string` Model version used for prediction - `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"), ) structureAndBinding, err := client.Predictions.StructureAndBinding.Get( context.TODO(), "sab_pred_2X7Ab9Cd3Ef6Gh1JkLmN", boltzapi.PredictionStructureAndBindingGetParams{ }, ) if err != nil { panic(err.Error()) } fmt.Printf("%+v\n", structureAndBinding.ID) } ``` ## Delete Data `client.Predictions.StructureAndBinding.DeleteData(ctx, id) (*PredictionStructureAndBindingDeleteDataResponse, error)` **post** `/compute/v1/predictions/structure-and-binding/{id}/delete-data` Permanently delete the input, output, and result data associated with this prediction. The prediction record itself is retained with a `data_deleted_at` timestamp. This action is irreversible. ### Parameters - `id string` ### Returns - `type PredictionStructureAndBindingDeleteDataResponse struct{…}` - `ID string` ID of the resource whose data was deleted - `DataDeleted bool` - `const PredictionStructureAndBindingDeleteDataResponseDataDeletedTrue PredictionStructureAndBindingDeleteDataResponseDataDeleted = 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.Predictions.StructureAndBinding.DeleteData(context.TODO(), "sab_pred_2X7Ab9Cd3Ef6Gh1JkLmN") if err != nil { panic(err.Error()) } fmt.Printf("%+v\n", response.ID) } ``` ## Estimate Cost `client.Predictions.StructureAndBinding.EstimateCost(ctx, body) (*PredictionStructureAndBindingEstimateCostResponse, error)` **post** `/compute/v1/predictions/structure-and-binding/estimate-cost` Estimate the cost of a prediction without creating any resource or consuming GPU. ### Parameters - `body PredictionStructureAndBindingEstimateCostParams` - `Input param.Field[PredictionStructureAndBindingEstimateCostParamsInput]` - `Entities []PredictionStructureAndBindingEstimateCostParamsInputEntityUnion` Entities (proteins, RNA, DNA, ligands) forming the complex to predict. Order determines chain assignment. - `type PredictionStructureAndBindingEstimateCostParamsInputEntityProteinEntity struct{…}` - `ChainIDs []string` Chain IDs for this entity - `Type Protein` - `const ProteinProtein Protein = "protein"` - `Value string` Amino acid sequence (one-letter codes) - `Cyclic bool` Whether the sequence is cyclic - `Modifications []PredictionStructureAndBindingEstimateCostParamsInputEntityProteinEntityModificationUnion` Post-translational modifications. Optional; defaults to an empty list when omitted. - `type PredictionStructureAndBindingEstimateCostParamsInputEntityProteinEntityModificationCcdModification 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 PredictionStructureAndBindingEstimateCostParamsInputEntityProteinEntityModificationSmilesModification struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Smiles` - `const SmilesSmiles Smiles = "smiles"` - `Value string` SMILES string for the modification - `type PredictionStructureAndBindingEstimateCostParamsInputEntityRnaEntity struct{…}` - `ChainIDs []string` Chain IDs for this entity - `Type Rna` - `const RnaRna Rna = "rna"` - `Value string` RNA nucleotide sequence (A, C, G, U, N) - `Cyclic bool` Whether the sequence is cyclic - `Modifications []PredictionStructureAndBindingEstimateCostParamsInputEntityRnaEntityModificationUnion` Chemical modifications. Optional; defaults to an empty list when omitted. - `type PredictionStructureAndBindingEstimateCostParamsInputEntityRnaEntityModificationCcdModification 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 PredictionStructureAndBindingEstimateCostParamsInputEntityRnaEntityModificationSmilesModification struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Smiles` - `const SmilesSmiles Smiles = "smiles"` - `Value string` SMILES string for the modification - `type PredictionStructureAndBindingEstimateCostParamsInputEntityDnaEntity struct{…}` - `ChainIDs []string` Chain IDs for this entity - `Type Dna` - `const DnaDna Dna = "dna"` - `Value string` DNA nucleotide sequence (A, C, G, T, N) - `Cyclic bool` Whether the sequence is cyclic - `Modifications []PredictionStructureAndBindingEstimateCostParamsInputEntityDnaEntityModificationUnion` Chemical modifications. Optional; defaults to an empty list when omitted. - `type PredictionStructureAndBindingEstimateCostParamsInputEntityDnaEntityModificationCcdModification 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 PredictionStructureAndBindingEstimateCostParamsInputEntityDnaEntityModificationSmilesModification struct{…}` - `ResidueIndex int64` 0-based index of the residue to modify - `Type Smiles` - `const SmilesSmiles Smiles = "smiles"` - `Value string` SMILES string for the modification - `type PredictionStructureAndBindingEstimateCostParamsInputEntityLigandCcdEntity struct{…}` - `ChainIDs []string` Chain IDs for this ligand - `Type LigandCcd` - `const LigandCcdLigandCcd LigandCcd = "ligand_ccd"` - `Value string` CCD code (e.g., ATP, ADP) - `type PredictionStructureAndBindingEstimateCostParamsInputEntityLigandSmilesEntity struct{…}` - `ChainIDs []string` Chain IDs for this ligand - `Type LigandSmiles` - `const LigandSmilesLigandSmiles LigandSmiles = "ligand_smiles"` - `Value string` SMILES string representing the ligand - `Binding PredictionStructureAndBindingEstimateCostParamsInputBindingUnion` - `type PredictionStructureAndBindingEstimateCostParamsInputBindingLigandProteinBinding struct{…}` - `BinderChainID string` Chain ID of the ligand binder (must have exactly 1 copy, <50 atoms, and only ligands+proteins in entities) - `Type LigandProteinBinding` - `const LigandProteinBindingLigandProteinBinding LigandProteinBinding = "ligand_protein_binding"` - `type PredictionStructureAndBindingEstimateCostParamsInputBindingProteinProteinBinding struct{…}` - `BinderChainIDs []string` Chain IDs of the protein binders - `Type ProteinProteinBinding` - `const ProteinProteinBindingProteinProteinBinding ProteinProteinBinding = "protein_protein_binding"` - `Bonds []PredictionStructureAndBindingEstimateCostParamsInputBond` Bond constraints between atoms. Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `Atom1 PredictionStructureAndBindingEstimateCostParamsInputBondAtom1Union` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type PredictionStructureAndBindingEstimateCostParamsInputBondAtom1LigandAtom 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 PredictionStructureAndBindingEstimateCostParamsInputBondAtom1PolymerAtom 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 PredictionStructureAndBindingEstimateCostParamsInputBondAtom2Union` Ligand atom reference. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type PredictionStructureAndBindingEstimateCostParamsInputBondAtom2LigandAtom 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 PredictionStructureAndBindingEstimateCostParamsInputBondAtom2PolymerAtom 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 []PredictionStructureAndBindingEstimateCostParamsInputConstraintUnion` Structural constraints (pocket and contact). Atom-level ligand references currently support ligand_ccd only; ligand_smiles is unsupported. - `type PredictionStructureAndBindingEstimateCostParamsInputConstraintPocketConstraint 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 PredictionStructureAndBindingEstimateCostParamsInputConstraintContactConstraint 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 PredictionStructureAndBindingEstimateCostParamsInputConstraintContactConstraintToken1Union` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type PredictionStructureAndBindingEstimateCostParamsInputConstraintContactConstraintToken1PolymerContactToken struct{…}` - `ChainID string` Chain ID - `ResidueIndex int64` 0-based residue index - `Type PolymerContact` - `const PolymerContactPolymerContact PolymerContact = "polymer_contact"` - `type PredictionStructureAndBindingEstimateCostParamsInputConstraintContactConstraintToken1LigandContactToken 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 PredictionStructureAndBindingEstimateCostParamsInputConstraintContactConstraintToken2Union` Ligand contact token. Atom-level ligand references currently support ligand_ccd entities only; ligand_smiles is unsupported. - `type PredictionStructureAndBindingEstimateCostParamsInputConstraintContactConstraintToken2PolymerContactToken struct{…}` - `ChainID string` Chain ID - `ResidueIndex int64` 0-based residue index - `Type PolymerContact` - `const PolymerContactPolymerContact PolymerContact = "polymer_contact"` - `type PredictionStructureAndBindingEstimateCostParamsInputConstraintContactConstraintToken2LigandContactToken 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 - `ModelOptions PredictionStructureAndBindingEstimateCostParamsInputModelOptions` - `RecyclingSteps int64` The number of recycling steps to use for prediction. Default is 3. - `SamplingSteps int64` The number of sampling steps to use for prediction. Default is 200. - `StepScale float64` Diffusion step scale (temperature). Controls sampling diversity — higher values produce more varied structures. Default is 1.638. - `NumSamples int64` Number of structure samples to generate - `Model param.Field[Boltz2_1]` Model to use for prediction - `const Boltz2_1Boltz2_1 Boltz2_1 = "boltz-2.1"` - `IdempotencyKey param.Field[string]` Client-provided key to prevent duplicate submissions on retries - `WorkspaceID param.Field[string]` Target workspace ID (admin keys only; ignored for workspace keys) ### Returns - `type PredictionStructureAndBindingEstimateCostResponse struct{…}` Estimate response with monetary values encoded as decimal strings to preserve precision. - `Breakdown PredictionStructureAndBindingEstimateCostResponseBreakdown` Cost breakdown for the billed application. - `Application PredictionStructureAndBindingEstimateCostResponseBreakdownApplication` - `const PredictionStructureAndBindingEstimateCostResponseBreakdownApplicationStructureAndBinding PredictionStructureAndBindingEstimateCostResponseBreakdownApplication = "structure_and_binding"` - `const PredictionStructureAndBindingEstimateCostResponseBreakdownApplicationSmallMoleculeDesign PredictionStructureAndBindingEstimateCostResponseBreakdownApplication = "small_molecule_design"` - `const PredictionStructureAndBindingEstimateCostResponseBreakdownApplicationSmallMoleculeLibraryScreen PredictionStructureAndBindingEstimateCostResponseBreakdownApplication = "small_molecule_library_screen"` - `const PredictionStructureAndBindingEstimateCostResponseBreakdownApplicationProteinDesign PredictionStructureAndBindingEstimateCostResponseBreakdownApplication = "protein_design"` - `const PredictionStructureAndBindingEstimateCostResponseBreakdownApplicationProteinLibraryScreen PredictionStructureAndBindingEstimateCostResponseBreakdownApplication = "protein_library_screen"` - `const PredictionStructureAndBindingEstimateCostResponseBreakdownApplicationAdme PredictionStructureAndBindingEstimateCostResponseBreakdownApplication = "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.Predictions.StructureAndBinding.EstimateCost(context.TODO(), boltzapi.PredictionStructureAndBindingEstimateCostParams{ Input: boltzapi.PredictionStructureAndBindingEstimateCostParamsInput{ Entities: []boltzapi.PredictionStructureAndBindingEstimateCostParamsInputEntityUnion{boltzapi.PredictionStructureAndBindingEstimateCostParamsInputEntityUnion{ OfPredictionStructureAndBindingEstimateCostsInputEntityProteinEntity: &boltzapi.PredictionStructureAndBindingEstimateCostParamsInputEntityProteinEntity{ ChainIDs: []string{"string"}, Value: "value", }, }}, }, Model: "boltz-2.1", }) if err != nil { panic(err.Error()) } fmt.Printf("%+v\n", response.Breakdown) } ```