boltz-api 0.30.3

package/src/resources/predictions/structure-and-binding.ts

@@ -0,0 +1,2892 @@
+// File generated from our OpenAPI spec by Stainless. See CONTRIBUTING.md for details.
+
+import { APIResource } from '../../core/resource';
+import { APIPromise } from '../../core/api-promise';
+import { CursorPage, type CursorPageParams, PagePromise } from '../../core/pagination';
+import { RequestOptions } from '../../internal/request-options';
+import { path } from '../../internal/utils/path';
+
+/**
+ * Predict 3D structure coordinates, per-residue confidence scores, and binding metrics for a molecular complex.
+ */
+export class StructureAndBinding extends APIResource {
+  /**
+   * Retrieve a prediction by ID, including its status and results.
+   *
+   * @example
+   * ```ts
+   * const structureAndBinding =
+   *   await client.predictions.structureAndBinding.retrieve(
+   *     'sab_pred_2X7Ab9Cd3Ef6Gh1JkLmN',
+   *   );
+   * ```
+   */
+  retrieve(
+    id: string,
+    query: StructureAndBindingRetrieveParams | null | undefined = {},
+    options?: RequestOptions,
+  ): APIPromise<StructureAndBindingRetrieveResponse> {
+    return this._client.get(path`/compute/v1/predictions/structure-and-binding/${id}`, { query, ...options });
+  }
+
+  /**
+   * List structure and binding predictions, optionally filtered by workspace
+   *
+   * @example
+   * ```ts
+   * // Automatically fetches more pages as needed.
+   * for await (const structureAndBindingListResponse of client.predictions.structureAndBinding.list()) {
+   *   // ...
+   * }
+   * ```
+   */
+  list(
+    query: StructureAndBindingListParams | null | undefined = {},
+    options?: RequestOptions,
+  ): PagePromise<StructureAndBindingListResponsesCursorPage, StructureAndBindingListResponse> {
+    return this._client.getAPIList(
+      '/compute/v1/predictions/structure-and-binding',
+      CursorPage<StructureAndBindingListResponse>,
+      { query, ...options },
+    );
+  }
+
+  /**
+   * Permanently delete the input, output, and result data associated with this
+   * prediction. The prediction record itself is retained with a `data_deleted_at`
+   * timestamp. This action is irreversible.
+   *
+   * @example
+   * ```ts
+   * const response =
+   *   await client.predictions.structureAndBinding.deleteData(
+   *     'sab_pred_2X7Ab9Cd3Ef6Gh1JkLmN',
+   *   );
+   * ```
+   */
+  deleteData(id: string, options?: RequestOptions): APIPromise<StructureAndBindingDeleteDataResponse> {
+    return this._client.post(path`/compute/v1/predictions/structure-and-binding/${id}/delete-data`, options);
+  }
+
+  /**
+   * Estimate the cost of a prediction without creating any resource or consuming
+   * GPU.
+   *
+   * @example
+   * ```ts
+   * const response =
+   *   await client.predictions.structureAndBinding.estimateCost(
+   *     {
+   *       input: {
+   *         entities: [
+   *           {
+   *             chain_ids: ['string'],
+   *             type: 'protein',
+   *             value: 'value',
+   *           },
+   *         ],
+   *       },
+   *       model: 'boltz-2.1',
+   *     },
+   *   );
+   * ```
+   */
+  estimateCost(
+    body: StructureAndBindingEstimateCostParams,
+    options?: RequestOptions,
+  ): APIPromise<StructureAndBindingEstimateCostResponse> {
+    return this._client.post('/compute/v1/predictions/structure-and-binding/estimate-cost', {
+      body,
+      ...options,
+    });
+  }
+
+  /**
+   * Submit a prediction job that produces 3D structure coordinates and confidence
+   * scores for the input molecular complex, with optional binding metrics.
+   *
+   * @example
+   * ```ts
+   * const response =
+   *   await client.predictions.structureAndBinding.start({
+   *     input: {
+   *       entities: [
+   *         {
+   *           chain_ids: ['string'],
+   *           type: 'protein',
+   *           value: 'value',
+   *         },
+   *       ],
+   *     },
+   *     model: 'boltz-2.1',
+   *   });
+   * ```
+   */
+  start(
+    body: StructureAndBindingStartParams,
+    options?: RequestOptions,
+  ): APIPromise<StructureAndBindingStartResponse> {
+    return this._client.post('/compute/v1/predictions/structure-and-binding', { body, ...options });
+  }
+}
+
+export type StructureAndBindingListResponsesCursorPage = CursorPage<StructureAndBindingListResponse>;
+
+export interface StructureAndBindingRetrieveResponse {
+  /**
+   * Unique prediction identifier
+   */
+  id: string;
+
+  completed_at: string | null;
+
+  created_at: string;
+
+  /**
+   * When the input/output data was deleted, or null if still available
+   */
+  data_deleted_at: string | null;
+
+  /**
+   * Error details when failed
+   */
+  error: StructureAndBindingRetrieveResponse.Error | null;
+
+  /**
+   * When this resource and its associated data will be permanently deleted. Null
+   * while still in progress.
+   */
+  expires_at: string | null;
+
+  /**
+   * Prediction input (null if data deleted)
+   */
+  input: StructureAndBindingRetrieveResponse.Input | null;
+
+  /**
+   * Whether this resource was created with a live API key.
+   */
+  livemode: boolean;
+
+  /**
+   * Model used for prediction
+   */
+  model: 'boltz-2.1';
+
+  /**
+   * Prediction output when succeeded
+   */
+  output: StructureAndBindingRetrieveResponse.Output | null;
+
+  started_at: string | null;
+
+  status: 'pending' | 'running' | 'succeeded' | 'failed';
+
+  /**
+   * Model version used for prediction
+   */
+  version: string;
+
+  /**
+   * Workspace ID
+   */
+  workspace_id: string;
+
+  /**
+   * Client-provided idempotency key
+   */
+  idempotency_key?: string;
+}
+
+export namespace StructureAndBindingRetrieveResponse {
+  /**
+   * Error details when failed
+   */
+  export interface Error {
+    /**
+     * Machine-readable error code
+     */
+    code: string;
+
+    /**
+     * Human-readable error message
+     */
+    message: string;
+
+    /**
+     * Additional field-level error details keyed by input path, when available.
+     */
+    details?: unknown;
+  }
+
+  /**
+   * Prediction input (null if data deleted)
+   */
+  export interface Input {
+    /**
+     * Entities (proteins, RNA, DNA, ligands) forming the complex to predict. Order
+     * determines chain assignment.
+     */
+    entities: Array<
+      | Input.ProteinEntityResponse
+      | Input.RnaEntityResponse
+      | Input.DnaEntityResponse
+      | Input.LigandCcdEntityResponse
+      | Input.LigandSmilesEntityResponse
+    >;
+
+    binding?: Input.LigandProteinBindingResponse | Input.ProteinProteinBindingResponse;
+
+    /**
+     * Bond constraints between atoms. Atom-level ligand references currently support
+     * ligand_ccd only; ligand_smiles is unsupported.
+     */
+    bonds?: Array<Input.Bond>;
+
+    /**
+     * Structural constraints (pocket and contact). Atom-level ligand references
+     * currently support ligand_ccd only; ligand_smiles is unsupported.
+     */
+    constraints?: Array<Input.PocketConstraintResponse | Input.ContactConstraintResponse>;
+
+    model_options?: Input.ModelOptions;
+
+    /**
+     * Number of structure samples to generate
+     */
+    num_samples?: number;
+  }
+
+  export namespace Input {
+    export interface ProteinEntityResponse {
+      /**
+       * Chain IDs for this entity
+       */
+      chain_ids: Array<string>;
+
+      type: 'protein';
+
+      /**
+       * Amino acid sequence (one-letter codes)
+       */
+      value: string;
+
+      /**
+       * Whether the sequence is cyclic
+       */
+      cyclic?: boolean;
+
+      /**
+       * Post-translational modifications. Optional; defaults to an empty list when
+       * omitted.
+       */
+      modifications?: Array<
+        ProteinEntityResponse.CcdModificationResponse | ProteinEntityResponse.SmilesModificationResponse
+      >;
+    }
+
+    export namespace ProteinEntityResponse {
+      export interface CcdModificationResponse {
+        /**
+         * 0-based index of the residue to modify
+         */
+        residue_index: number;
+
+        type: 'ccd';
+
+        /**
+         * CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for
+         * phosphoserine)
+         */
+        value: string;
+      }
+
+      export interface SmilesModificationResponse {
+        /**
+         * 0-based index of the residue to modify
+         */
+        residue_index: number;
+
+        type: 'smiles';
+
+        /**
+         * SMILES string for the modification
+         */
+        value: string;
+      }
+    }
+
+    export interface RnaEntityResponse {
+      /**
+       * Chain IDs for this entity
+       */
+      chain_ids: Array<string>;
+
+      type: 'rna';
+
+      /**
+       * RNA nucleotide sequence (A, C, G, U, N)
+       */
+      value: string;
+
+      /**
+       * Whether the sequence is cyclic
+       */
+      cyclic?: boolean;
+
+      /**
+       * Chemical modifications. Optional; defaults to an empty list when omitted.
+       */
+      modifications?: Array<
+        RnaEntityResponse.CcdModificationResponse | RnaEntityResponse.SmilesModificationResponse
+      >;
+    }
+
+    export namespace RnaEntityResponse {
+      export interface CcdModificationResponse {
+        /**
+         * 0-based index of the residue to modify
+         */
+        residue_index: number;
+
+        type: 'ccd';
+
+        /**
+         * CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for
+         * phosphoserine)
+         */
+        value: string;
+      }
+
+      export interface SmilesModificationResponse {
+        /**
+         * 0-based index of the residue to modify
+         */
+        residue_index: number;
+
+        type: 'smiles';
+
+        /**
+         * SMILES string for the modification
+         */
+        value: string;
+      }
+    }
+
+    export interface DnaEntityResponse {
+      /**
+       * Chain IDs for this entity
+       */
+      chain_ids: Array<string>;
+
+      type: 'dna';
+
+      /**
+       * DNA nucleotide sequence (A, C, G, T, N)
+       */
+      value: string;
+
+      /**
+       * Whether the sequence is cyclic
+       */
+      cyclic?: boolean;
+
+      /**
+       * Chemical modifications. Optional; defaults to an empty list when omitted.
+       */
+      modifications?: Array<
+        DnaEntityResponse.CcdModificationResponse | DnaEntityResponse.SmilesModificationResponse
+      >;
+    }
+
+    export namespace DnaEntityResponse {
+      export interface CcdModificationResponse {
+        /**
+         * 0-based index of the residue to modify
+         */
+        residue_index: number;
+
+        type: 'ccd';
+
+        /**
+         * CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for
+         * phosphoserine)
+         */
+        value: string;
+      }
+
+      export interface SmilesModificationResponse {
+        /**
+         * 0-based index of the residue to modify
+         */
+        residue_index: number;
+
+        type: 'smiles';
+
+        /**
+         * SMILES string for the modification
+         */
+        value: string;
+      }
+    }
+
+    export interface LigandCcdEntityResponse {
+      /**
+       * Chain IDs for this ligand
+       */
+      chain_ids: Array<string>;
+
+      type: 'ligand_ccd';
+
+      /**
+       * CCD code (e.g., ATP, ADP)
+       */
+      value: string;
+    }
+
+    export interface LigandSmilesEntityResponse {
+      /**
+       * Chain IDs for this ligand
+       */
+      chain_ids: Array<string>;
+
+      type: 'ligand_smiles';
+
+      /**
+       * SMILES string representing the ligand
+       */
+      value: string;
+    }
+
+    export interface LigandProteinBindingResponse {
+      /**
+       * Chain ID of the ligand binder (must have exactly 1 copy, <50 atoms, and only
+       * ligands+proteins in entities)
+       */
+      binder_chain_id: string;
+
+      type: 'ligand_protein_binding';
+    }
+
+    export interface ProteinProteinBindingResponse {
+      /**
+       * Chain IDs of the protein binders
+       */
+      binder_chain_ids: Array<string>;
+
+      type: 'protein_protein_binding';
+    }
+
+    /**
+     * Bond between two atoms. Atom-level ligand references currently support
+     * ligand_ccd entities only; ligand_smiles is unsupported.
+     */
+    export interface Bond {
+      /**
+       * Ligand atom reference. Atom-level ligand references currently support ligand_ccd
+       * entities only; ligand_smiles is unsupported.
+       */
+      atom1: Bond.LigandAtomResponse | Bond.PolymerAtomResponse;
+
+      /**
+       * Ligand atom reference. Atom-level ligand references currently support ligand_ccd
+       * entities only; ligand_smiles is unsupported.
+       */
+      atom2: Bond.LigandAtomResponse | Bond.PolymerAtomResponse;
+    }
+
+    export namespace Bond {
+      /**
+       * Ligand atom reference. Atom-level ligand references currently support ligand_ccd
+       * entities only; ligand_smiles is unsupported.
+       */
+      export interface LigandAtomResponse {
+        /**
+         * Standardized atom name (verifiable in CIF file on RCSB). Atom-level references
+         * to ligand_smiles entities are currently unsupported; use ligand_ccd instead.
+         */
+        atom_name: string;
+
+        /**
+         * Chain ID containing the atom
+         */
+        chain_id: string;
+
+        type: 'ligand_atom';
+      }
+
+      export interface PolymerAtomResponse {
+        /**
+         * Standardized atom name (verifiable in CIF file on RCSB)
+         */
+        atom_name: string;
+
+        /**
+         * Chain ID containing the atom
+         */
+        chain_id: string;
+
+        /**
+         * 0-based residue index
+         */
+        residue_index: number;
+
+        type: 'polymer_atom';
+      }
+
+      /**
+       * Ligand atom reference. Atom-level ligand references currently support ligand_ccd
+       * entities only; ligand_smiles is unsupported.
+       */
+      export interface LigandAtomResponse {
+        /**
+         * Standardized atom name (verifiable in CIF file on RCSB). Atom-level references
+         * to ligand_smiles entities are currently unsupported; use ligand_ccd instead.
+         */
+        atom_name: string;
+
+        /**
+         * Chain ID containing the atom
+         */
+        chain_id: string;
+
+        type: 'ligand_atom';
+      }
+
+      export interface PolymerAtomResponse {
+        /**
+         * Standardized atom name (verifiable in CIF file on RCSB)
+         */
+        atom_name: string;
+
+        /**
+         * Chain ID containing the atom
+         */
+        chain_id: string;
+
+        /**
+         * 0-based residue index
+         */
+        residue_index: number;
+
+        type: 'polymer_atom';
+      }
+    }
+
+    /**
+     * Constrains the binder to interact with specific pocket residues on the target.
+     */
+    export interface PocketConstraintResponse {
+      /**
+       * Chain ID of the binder molecule
+       */
+      binder_chain_id: string;
+
+      /**
+       * 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.
+       */
+      contact_residues: { [key: string]: Array<number> };
+
+      /**
+       * Maximum allowed distance in Angstroms between binder and pocket residues.
+       * Typical range: 4-8 A.
+       */
+      max_distance_angstrom: number;
+
+      type: 'pocket';
+
+      /**
+       * Whether to force the constraint
+       */
+      force?: boolean;
+    }
+
+    /**
+     * Contact constraint between two tokens. Atom-level ligand references currently
+     * support ligand_ccd entities only; ligand_smiles is unsupported.
+     */
+    export interface ContactConstraintResponse {
+      /**
+       * Maximum distance in Angstroms
+       */
+      max_distance_angstrom: number;
+
+      /**
+       * Ligand contact token. Atom-level ligand references currently support ligand_ccd
+       * entities only; ligand_smiles is unsupported.
+       */
+      token1:
+        | ContactConstraintResponse.PolymerContactTokenResponse
+        | ContactConstraintResponse.LigandContactTokenResponse;
+
+      /**
+       * Ligand contact token. Atom-level ligand references currently support ligand_ccd
+       * entities only; ligand_smiles is unsupported.
+       */
+      token2:
+        | ContactConstraintResponse.PolymerContactTokenResponse
+        | ContactConstraintResponse.LigandContactTokenResponse;
+
+      type: 'contact';
+
+      /**
+       * Whether to force the constraint
+       */
+      force?: boolean;
+    }
+
+    export namespace ContactConstraintResponse {
+      export interface PolymerContactTokenResponse {
+        /**
+         * Chain ID
+         */
+        chain_id: string;
+
+        /**
+         * 0-based residue index
+         */
+        residue_index: number;
+
+        type: 'polymer_contact';
+      }
+
+      /**
+       * Ligand contact token. Atom-level ligand references currently support ligand_ccd
+       * entities only; ligand_smiles is unsupported.
+       */
+      export interface LigandContactTokenResponse {
+        /**
+         * Atom name. Atom-level references to ligand_smiles entities are currently
+         * unsupported; use ligand_ccd instead.
+         */
+        atom_name: string;
+
+        /**
+         * Chain ID
+         */
+        chain_id: string;
+
+        type: 'ligand_contact';
+      }
+
+      export interface PolymerContactTokenResponse {
+        /**
+         * Chain ID
+         */
+        chain_id: string;
+
+        /**
+         * 0-based residue index
+         */
+        residue_index: number;
+
+        type: 'polymer_contact';
+      }
+
+      /**
+       * Ligand contact token. Atom-level ligand references currently support ligand_ccd
+       * entities only; ligand_smiles is unsupported.
+       */
+      export interface LigandContactTokenResponse {
+        /**
+         * Atom name. Atom-level references to ligand_smiles entities are currently
+         * unsupported; use ligand_ccd instead.
+         */
+        atom_name: string;
+
+        /**
+         * Chain ID
+         */
+        chain_id: string;
+
+        type: 'ligand_contact';
+      }
+    }
+
+    export interface ModelOptions {
+      /**
+       * The number of recycling steps to use for prediction. Default is 3.
+       */
+      recycling_steps?: number;
+
+      /**
+       * The number of sampling steps to use for prediction. Default is 200.
+       */
+      sampling_steps?: number;
+
+      /**
+       * Diffusion step scale (temperature). Controls sampling diversity — higher values
+       * produce more varied structures. Default is 1.638.
+       */
+      step_scale?: number;
+    }
+  }
+
+  /**
+   * Prediction output when succeeded
+   */
+  export interface Output {
+    /**
+     * Per-sample structure results
+     */
+    all_sample_results: Array<Output.AllSampleResult>;
+
+    best_sample: Output.BestSample;
+
+    archive?: Output.Archive;
+
+    binding_metrics?: Output.LigandProteinBindingMetrics | Output.ProteinProteinBindingMetrics;
+  }
+
+  export namespace Output {
+    export interface AllSampleResult {
+      metrics: AllSampleResult.Metrics;
+
+      structure: AllSampleResult.Structure;
+    }
+
+    export namespace AllSampleResult {
+      export interface Metrics {
+        /**
+         * Complex interface predicted distance error. Lower is better.
+         */
+        complex_ipde: number;
+
+        /**
+         * Complex interface pLDDT (0-1 float). Confidence at inter-chain interfaces.
+         */
+        complex_iplddt: number;
+
+        /**
+         * Complex predicted distance error. Lower is better.
+         */
+        complex_pde: number;
+
+        /**
+         * Complex pLDDT (0-1 float). Per-residue confidence averaged over the complex.
+         */
+        complex_plddt: number;
+
+        /**
+         * Interface predicted TM score (0-1). Confidence in domain interfaces.
+         */
+        iptm: number;
+
+        /**
+         * Ligand interface pTM (0-1). Only present when ligands are included.
+         */
+        ligand_iptm: number;
+
+        /**
+         * Protein-protein interface pTM (0-1). Only present for multi-protein complexes.
+         */
+        protein_iptm: number;
+
+        /**
+         * Predicted TM score (0-1). Global structure quality.
+         */
+        ptm: number;
+
+        /**
+         * Overall structure confidence (0-1).
+         */
+        structure_confidence: number;
+      }
+
+      export interface Structure {
+        /**
+         * URL to download the file
+         */
+        url: string;
+
+        /**
+         * When the presigned URL expires
+         */
+        url_expires_at: string;
+      }
+    }
+
+    export interface BestSample {
+      metrics: BestSample.Metrics;
+
+      structure: BestSample.Structure;
+    }
+
+    export namespace BestSample {
+      export interface Metrics {
+        /**
+         * Complex interface predicted distance error. Lower is better.
+         */
+        complex_ipde: number;
+
+        /**
+         * Complex interface pLDDT (0-1 float). Confidence at inter-chain interfaces.
+         */
+        complex_iplddt: number;
+
+        /**
+         * Complex predicted distance error. Lower is better.
+         */
+        complex_pde: number;
+
+        /**
+         * Complex pLDDT (0-1 float). Per-residue confidence averaged over the complex.
+         */
+        complex_plddt: number;
+
+        /**
+         * Interface predicted TM score (0-1). Confidence in domain interfaces.
+         */
+        iptm: number;
+
+        /**
+         * Ligand interface pTM (0-1). Only present when ligands are included.
+         */
+        ligand_iptm: number;
+
+        /**
+         * Protein-protein interface pTM (0-1). Only present for multi-protein complexes.
+         */
+        protein_iptm: number;
+
+        /**
+         * Predicted TM score (0-1). Global structure quality.
+         */
+        ptm: number;
+
+        /**
+         * Overall structure confidence (0-1).
+         */
+        structure_confidence: number;
+      }
+
+      export interface Structure {
+        /**
+         * URL to download the file
+         */
+        url: string;
+
+        /**
+         * When the presigned URL expires
+         */
+        url_expires_at: string;
+      }
+    }
+
+    export interface Archive {
+      /**
+       * URL to download the file
+       */
+      url: string;
+
+      /**
+       * When the presigned URL expires
+       */
+      url_expires_at: string;
+    }
+
+    export interface LigandProteinBindingMetrics {
+      /**
+       * Confidence that binding occurs (0-1). Primary metric for hit discovery.
+       */
+      binding_confidence: number;
+
+      /**
+       * Binding strength ranking score for lead optimization. Higher values indicate
+       * stronger predicted binding.
+       */
+      optimization_score: number;
+
+      type: 'ligand_protein_binding_metrics';
+    }
+
+    export interface ProteinProteinBindingMetrics {
+      /**
+       * Confidence that binding occurs (0-1). Primary metric for hit discovery.
+       */
+      binding_confidence: number;
+
+      type: 'protein_protein_binding_metrics';
+    }
+  }
+}
+
+export interface StructureAndBindingListResponse {
+  /**
+   * Unique prediction identifier
+   */
+  id: string;
+
+  completed_at: string | null;
+
+  created_at: string;
+
+  /**
+   * When the input/output data was deleted, or null if still available
+   */
+  data_deleted_at: string | null;
+
+  /**
+   * Error details when failed
+   */
+  error: StructureAndBindingListResponse.Error | null;
+
+  /**
+   * When this resource and its associated data will be permanently deleted. Null
+   * while still in progress.
+   */
+  expires_at: string | null;
+
+  /**
+   * Whether this resource was created with a live API key.
+   */
+  livemode: boolean;
+
+  /**
+   * Model used for prediction
+   */
+  model: 'boltz-2.1';
+
+  started_at: string | null;
+
+  status: 'pending' | 'running' | 'succeeded' | 'failed';
+
+  /**
+   * Model version used for prediction
+   */
+  version: string;
+
+  /**
+   * Workspace ID
+   */
+  workspace_id: string;
+
+  /**
+   * Client-provided idempotency key
+   */
+  idempotency_key?: string;
+}
+
+export namespace StructureAndBindingListResponse {
+  /**
+   * Error details when failed
+   */
+  export interface Error {
+    /**
+     * Machine-readable error code
+     */
+    code: string;
+
+    /**
+     * Human-readable error message
+     */
+    message: string;
+
+    /**
+     * Additional field-level error details keyed by input path, when available.
+     */
+    details?: unknown;
+  }
+}
+
+export interface StructureAndBindingDeleteDataResponse {
+  /**
+   * ID of the resource whose data was deleted
+   */
+  id: string;
+
+  data_deleted: true;
+
+  /**
+   * When the data was deleted
+   */
+  data_deleted_at: string;
+}
+
+/**
+ * Estimate response with monetary values encoded as decimal strings to preserve
+ * precision.
+ */
+export interface StructureAndBindingEstimateCostResponse {
+  /**
+   * Cost breakdown for the billed application.
+   */
+  breakdown: StructureAndBindingEstimateCostResponse.Breakdown;
+
+  disclaimer: string;
+
+  /**
+   * Estimated total cost as a decimal string
+   */
+  estimated_cost_usd: string;
+}
+
+export namespace StructureAndBindingEstimateCostResponse {
+  /**
+   * Cost breakdown for the billed application.
+   */
+  export interface Breakdown {
+    application:
+      | 'structure_and_binding'
+      | 'small_molecule_design'
+      | 'small_molecule_library_screen'
+      | 'protein_design'
+      | 'protein_library_screen'
+      | 'adme';
+
+    /**
+     * 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.
+     */
+    cost_per_unit_usd: string;
+
+    /**
+     * 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.
+     */
+    num_units: number;
+  }
+}
+
+export interface StructureAndBindingStartResponse {
+  /**
+   * Unique prediction identifier
+   */
+  id: string;
+
+  completed_at: string | null;
+
+  created_at: string;
+
+  /**
+   * When the input/output data was deleted, or null if still available
+   */
+  data_deleted_at: string | null;
+
+  /**
+   * Error details when failed
+   */
+  error: StructureAndBindingStartResponse.Error | null;
+
+  /**
+   * When this resource and its associated data will be permanently deleted. Null
+   * while still in progress.
+   */
+  expires_at: string | null;
+
+  /**
+   * Prediction input (null if data deleted)
+   */
+  input: StructureAndBindingStartResponse.Input | null;
+
+  /**
+   * Whether this resource was created with a live API key.
+   */
+  livemode: boolean;
+
+  /**
+   * Model used for prediction
+   */
+  model: 'boltz-2.1';
+
+  /**
+   * Prediction output when succeeded
+   */
+  output: StructureAndBindingStartResponse.Output | null;
+
+  started_at: string | null;
+
+  status: 'pending' | 'running' | 'succeeded' | 'failed';
+
+  /**
+   * Model version used for prediction
+   */
+  version: string;
+
+  /**
+   * Workspace ID
+   */
+  workspace_id: string;
+
+  /**
+   * Client-provided idempotency key
+   */
+  idempotency_key?: string;
+}
+
+export namespace StructureAndBindingStartResponse {
+  /**
+   * Error details when failed
+   */
+  export interface Error {
+    /**
+     * Machine-readable error code
+     */
+    code: string;
+
+    /**
+     * Human-readable error message
+     */
+    message: string;
+
+    /**
+     * Additional field-level error details keyed by input path, when available.
+     */
+    details?: unknown;
+  }
+
+  /**
+   * Prediction input (null if data deleted)
+   */
+  export interface Input {
+    /**
+     * Entities (proteins, RNA, DNA, ligands) forming the complex to predict. Order
+     * determines chain assignment.
+     */
+    entities: Array<
+      | Input.ProteinEntityResponse
+      | Input.RnaEntityResponse
+      | Input.DnaEntityResponse
+      | Input.LigandCcdEntityResponse
+      | Input.LigandSmilesEntityResponse
+    >;
+
+    binding?: Input.LigandProteinBindingResponse | Input.ProteinProteinBindingResponse;
+
+    /**
+     * Bond constraints between atoms. Atom-level ligand references currently support
+     * ligand_ccd only; ligand_smiles is unsupported.
+     */
+    bonds?: Array<Input.Bond>;
+
+    /**
+     * Structural constraints (pocket and contact). Atom-level ligand references
+     * currently support ligand_ccd only; ligand_smiles is unsupported.
+     */
+    constraints?: Array<Input.PocketConstraintResponse | Input.ContactConstraintResponse>;
+
+    model_options?: Input.ModelOptions;
+
+    /**
+     * Number of structure samples to generate
+     */
+    num_samples?: number;
+  }
+
+  export namespace Input {
+    export interface ProteinEntityResponse {
+      /**
+       * Chain IDs for this entity
+       */
+      chain_ids: Array<string>;
+
+      type: 'protein';
+
+      /**
+       * Amino acid sequence (one-letter codes)
+       */
+      value: string;
+
+      /**
+       * Whether the sequence is cyclic
+       */
+      cyclic?: boolean;
+
+      /**
+       * Post-translational modifications. Optional; defaults to an empty list when
+       * omitted.
+       */
+      modifications?: Array<
+        ProteinEntityResponse.CcdModificationResponse | ProteinEntityResponse.SmilesModificationResponse
+      >;
+    }
+
+    export namespace ProteinEntityResponse {
+      export interface CcdModificationResponse {
+        /**
+         * 0-based index of the residue to modify
+         */
+        residue_index: number;
+
+        type: 'ccd';
+
+        /**
+         * CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for
+         * phosphoserine)
+         */
+        value: string;
+      }
+
+      export interface SmilesModificationResponse {
+        /**
+         * 0-based index of the residue to modify
+         */
+        residue_index: number;
+
+        type: 'smiles';
+
+        /**
+         * SMILES string for the modification
+         */
+        value: string;
+      }
+    }
+
+    export interface RnaEntityResponse {
+      /**
+       * Chain IDs for this entity
+       */
+      chain_ids: Array<string>;
+
+      type: 'rna';
+
+      /**
+       * RNA nucleotide sequence (A, C, G, U, N)
+       */
+      value: string;
+
+      /**
+       * Whether the sequence is cyclic
+       */
+      cyclic?: boolean;
+
+      /**
+       * Chemical modifications. Optional; defaults to an empty list when omitted.
+       */
+      modifications?: Array<
+        RnaEntityResponse.CcdModificationResponse | RnaEntityResponse.SmilesModificationResponse
+      >;
+    }
+
+    export namespace RnaEntityResponse {
+      export interface CcdModificationResponse {
+        /**
+         * 0-based index of the residue to modify
+         */
+        residue_index: number;
+
+        type: 'ccd';
+
+        /**
+         * CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for
+         * phosphoserine)
+         */
+        value: string;
+      }
+
+      export interface SmilesModificationResponse {
+        /**
+         * 0-based index of the residue to modify
+         */
+        residue_index: number;
+
+        type: 'smiles';
+
+        /**
+         * SMILES string for the modification
+         */
+        value: string;
+      }
+    }
+
+    export interface DnaEntityResponse {
+      /**
+       * Chain IDs for this entity
+       */
+      chain_ids: Array<string>;
+
+      type: 'dna';
+
+      /**
+       * DNA nucleotide sequence (A, C, G, T, N)
+       */
+      value: string;
+
+      /**
+       * Whether the sequence is cyclic
+       */
+      cyclic?: boolean;
+
+      /**
+       * Chemical modifications. Optional; defaults to an empty list when omitted.
+       */
+      modifications?: Array<
+        DnaEntityResponse.CcdModificationResponse | DnaEntityResponse.SmilesModificationResponse
+      >;
+    }
+
+    export namespace DnaEntityResponse {
+      export interface CcdModificationResponse {
+        /**
+         * 0-based index of the residue to modify
+         */
+        residue_index: number;
+
+        type: 'ccd';
+
+        /**
+         * CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for
+         * phosphoserine)
+         */
+        value: string;
+      }
+
+      export interface SmilesModificationResponse {
+        /**
+         * 0-based index of the residue to modify
+         */
+        residue_index: number;
+
+        type: 'smiles';
+
+        /**
+         * SMILES string for the modification
+         */
+        value: string;
+      }
+    }
+
+    export interface LigandCcdEntityResponse {
+      /**
+       * Chain IDs for this ligand
+       */
+      chain_ids: Array<string>;
+
+      type: 'ligand_ccd';
+
+      /**
+       * CCD code (e.g., ATP, ADP)
+       */
+      value: string;
+    }
+
+    export interface LigandSmilesEntityResponse {
+      /**
+       * Chain IDs for this ligand
+       */
+      chain_ids: Array<string>;
+
+      type: 'ligand_smiles';
+
+      /**
+       * SMILES string representing the ligand
+       */
+      value: string;
+    }
+
+    export interface LigandProteinBindingResponse {
+      /**
+       * Chain ID of the ligand binder (must have exactly 1 copy, <50 atoms, and only
+       * ligands+proteins in entities)
+       */
+      binder_chain_id: string;
+
+      type: 'ligand_protein_binding';
+    }
+
+    export interface ProteinProteinBindingResponse {
+      /**
+       * Chain IDs of the protein binders
+       */
+      binder_chain_ids: Array<string>;
+
+      type: 'protein_protein_binding';
+    }
+
+    /**
+     * Bond between two atoms. Atom-level ligand references currently support
+     * ligand_ccd entities only; ligand_smiles is unsupported.
+     */
+    export interface Bond {
+      /**
+       * Ligand atom reference. Atom-level ligand references currently support ligand_ccd
+       * entities only; ligand_smiles is unsupported.
+       */
+      atom1: Bond.LigandAtomResponse | Bond.PolymerAtomResponse;
+
+      /**
+       * Ligand atom reference. Atom-level ligand references currently support ligand_ccd
+       * entities only; ligand_smiles is unsupported.
+       */
+      atom2: Bond.LigandAtomResponse | Bond.PolymerAtomResponse;
+    }
+
+    export namespace Bond {
+      /**
+       * Ligand atom reference. Atom-level ligand references currently support ligand_ccd
+       * entities only; ligand_smiles is unsupported.
+       */
+      export interface LigandAtomResponse {
+        /**
+         * Standardized atom name (verifiable in CIF file on RCSB). Atom-level references
+         * to ligand_smiles entities are currently unsupported; use ligand_ccd instead.
+         */
+        atom_name: string;
+
+        /**
+         * Chain ID containing the atom
+         */
+        chain_id: string;
+
+        type: 'ligand_atom';
+      }
+
+      export interface PolymerAtomResponse {
+        /**
+         * Standardized atom name (verifiable in CIF file on RCSB)
+         */
+        atom_name: string;
+
+        /**
+         * Chain ID containing the atom
+         */
+        chain_id: string;
+
+        /**
+         * 0-based residue index
+         */
+        residue_index: number;
+
+        type: 'polymer_atom';
+      }
+
+      /**
+       * Ligand atom reference. Atom-level ligand references currently support ligand_ccd
+       * entities only; ligand_smiles is unsupported.
+       */
+      export interface LigandAtomResponse {
+        /**
+         * Standardized atom name (verifiable in CIF file on RCSB). Atom-level references
+         * to ligand_smiles entities are currently unsupported; use ligand_ccd instead.
+         */
+        atom_name: string;
+
+        /**
+         * Chain ID containing the atom
+         */
+        chain_id: string;
+
+        type: 'ligand_atom';
+      }
+
+      export interface PolymerAtomResponse {
+        /**
+         * Standardized atom name (verifiable in CIF file on RCSB)
+         */
+        atom_name: string;
+
+        /**
+         * Chain ID containing the atom
+         */
+        chain_id: string;
+
+        /**
+         * 0-based residue index
+         */
+        residue_index: number;
+
+        type: 'polymer_atom';
+      }
+    }
+
+    /**
+     * Constrains the binder to interact with specific pocket residues on the target.
+     */
+    export interface PocketConstraintResponse {
+      /**
+       * Chain ID of the binder molecule
+       */
+      binder_chain_id: string;
+
+      /**
+       * 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.
+       */
+      contact_residues: { [key: string]: Array<number> };
+
+      /**
+       * Maximum allowed distance in Angstroms between binder and pocket residues.
+       * Typical range: 4-8 A.
+       */
+      max_distance_angstrom: number;
+
+      type: 'pocket';
+
+      /**
+       * Whether to force the constraint
+       */
+      force?: boolean;
+    }
+
+    /**
+     * Contact constraint between two tokens. Atom-level ligand references currently
+     * support ligand_ccd entities only; ligand_smiles is unsupported.
+     */
+    export interface ContactConstraintResponse {
+      /**
+       * Maximum distance in Angstroms
+       */
+      max_distance_angstrom: number;
+
+      /**
+       * Ligand contact token. Atom-level ligand references currently support ligand_ccd
+       * entities only; ligand_smiles is unsupported.
+       */
+      token1:
+        | ContactConstraintResponse.PolymerContactTokenResponse
+        | ContactConstraintResponse.LigandContactTokenResponse;
+
+      /**
+       * Ligand contact token. Atom-level ligand references currently support ligand_ccd
+       * entities only; ligand_smiles is unsupported.
+       */
+      token2:
+        | ContactConstraintResponse.PolymerContactTokenResponse
+        | ContactConstraintResponse.LigandContactTokenResponse;
+
+      type: 'contact';
+
+      /**
+       * Whether to force the constraint
+       */
+      force?: boolean;
+    }
+
+    export namespace ContactConstraintResponse {
+      export interface PolymerContactTokenResponse {
+        /**
+         * Chain ID
+         */
+        chain_id: string;
+
+        /**
+         * 0-based residue index
+         */
+        residue_index: number;
+
+        type: 'polymer_contact';
+      }
+
+      /**
+       * Ligand contact token. Atom-level ligand references currently support ligand_ccd
+       * entities only; ligand_smiles is unsupported.
+       */
+      export interface LigandContactTokenResponse {
+        /**
+         * Atom name. Atom-level references to ligand_smiles entities are currently
+         * unsupported; use ligand_ccd instead.
+         */
+        atom_name: string;
+
+        /**
+         * Chain ID
+         */
+        chain_id: string;
+
+        type: 'ligand_contact';
+      }
+
+      export interface PolymerContactTokenResponse {
+        /**
+         * Chain ID
+         */
+        chain_id: string;
+
+        /**
+         * 0-based residue index
+         */
+        residue_index: number;
+
+        type: 'polymer_contact';
+      }
+
+      /**
+       * Ligand contact token. Atom-level ligand references currently support ligand_ccd
+       * entities only; ligand_smiles is unsupported.
+       */
+      export interface LigandContactTokenResponse {
+        /**
+         * Atom name. Atom-level references to ligand_smiles entities are currently
+         * unsupported; use ligand_ccd instead.
+         */
+        atom_name: string;
+
+        /**
+         * Chain ID
+         */
+        chain_id: string;
+
+        type: 'ligand_contact';
+      }
+    }
+
+    export interface ModelOptions {
+      /**
+       * The number of recycling steps to use for prediction. Default is 3.
+       */
+      recycling_steps?: number;
+
+      /**
+       * The number of sampling steps to use for prediction. Default is 200.
+       */
+      sampling_steps?: number;
+
+      /**
+       * Diffusion step scale (temperature). Controls sampling diversity — higher values
+       * produce more varied structures. Default is 1.638.
+       */
+      step_scale?: number;
+    }
+  }
+
+  /**
+   * Prediction output when succeeded
+   */
+  export interface Output {
+    /**
+     * Per-sample structure results
+     */
+    all_sample_results: Array<Output.AllSampleResult>;
+
+    best_sample: Output.BestSample;
+
+    archive?: Output.Archive;
+
+    binding_metrics?: Output.LigandProteinBindingMetrics | Output.ProteinProteinBindingMetrics;
+  }
+
+  export namespace Output {
+    export interface AllSampleResult {
+      metrics: AllSampleResult.Metrics;
+
+      structure: AllSampleResult.Structure;
+    }
+
+    export namespace AllSampleResult {
+      export interface Metrics {
+        /**
+         * Complex interface predicted distance error. Lower is better.
+         */
+        complex_ipde: number;
+
+        /**
+         * Complex interface pLDDT (0-1 float). Confidence at inter-chain interfaces.
+         */
+        complex_iplddt: number;
+
+        /**
+         * Complex predicted distance error. Lower is better.
+         */
+        complex_pde: number;
+
+        /**
+         * Complex pLDDT (0-1 float). Per-residue confidence averaged over the complex.
+         */
+        complex_plddt: number;
+
+        /**
+         * Interface predicted TM score (0-1). Confidence in domain interfaces.
+         */
+        iptm: number;
+
+        /**
+         * Ligand interface pTM (0-1). Only present when ligands are included.
+         */
+        ligand_iptm: number;
+
+        /**
+         * Protein-protein interface pTM (0-1). Only present for multi-protein complexes.
+         */
+        protein_iptm: number;
+
+        /**
+         * Predicted TM score (0-1). Global structure quality.
+         */
+        ptm: number;
+
+        /**
+         * Overall structure confidence (0-1).
+         */
+        structure_confidence: number;
+      }
+
+      export interface Structure {
+        /**
+         * URL to download the file
+         */
+        url: string;
+
+        /**
+         * When the presigned URL expires
+         */
+        url_expires_at: string;
+      }
+    }
+
+    export interface BestSample {
+      metrics: BestSample.Metrics;
+
+      structure: BestSample.Structure;
+    }
+
+    export namespace BestSample {
+      export interface Metrics {
+        /**
+         * Complex interface predicted distance error. Lower is better.
+         */
+        complex_ipde: number;
+
+        /**
+         * Complex interface pLDDT (0-1 float). Confidence at inter-chain interfaces.
+         */
+        complex_iplddt: number;
+
+        /**
+         * Complex predicted distance error. Lower is better.
+         */
+        complex_pde: number;
+
+        /**
+         * Complex pLDDT (0-1 float). Per-residue confidence averaged over the complex.
+         */
+        complex_plddt: number;
+
+        /**
+         * Interface predicted TM score (0-1). Confidence in domain interfaces.
+         */
+        iptm: number;
+
+        /**
+         * Ligand interface pTM (0-1). Only present when ligands are included.
+         */
+        ligand_iptm: number;
+
+        /**
+         * Protein-protein interface pTM (0-1). Only present for multi-protein complexes.
+         */
+        protein_iptm: number;
+
+        /**
+         * Predicted TM score (0-1). Global structure quality.
+         */
+        ptm: number;
+
+        /**
+         * Overall structure confidence (0-1).
+         */
+        structure_confidence: number;
+      }
+
+      export interface Structure {
+        /**
+         * URL to download the file
+         */
+        url: string;
+
+        /**
+         * When the presigned URL expires
+         */
+        url_expires_at: string;
+      }
+    }
+
+    export interface Archive {
+      /**
+       * URL to download the file
+       */
+      url: string;
+
+      /**
+       * When the presigned URL expires
+       */
+      url_expires_at: string;
+    }
+
+    export interface LigandProteinBindingMetrics {
+      /**
+       * Confidence that binding occurs (0-1). Primary metric for hit discovery.
+       */
+      binding_confidence: number;
+
+      /**
+       * Binding strength ranking score for lead optimization. Higher values indicate
+       * stronger predicted binding.
+       */
+      optimization_score: number;
+
+      type: 'ligand_protein_binding_metrics';
+    }
+
+    export interface ProteinProteinBindingMetrics {
+      /**
+       * Confidence that binding occurs (0-1). Primary metric for hit discovery.
+       */
+      binding_confidence: number;
+
+      type: 'protein_protein_binding_metrics';
+    }
+  }
+}
+
+export interface StructureAndBindingRetrieveParams {
+  /**
+   * Workspace ID. Only used with admin API keys. Ignored (or validated) for
+   * workspace-scoped keys.
+   */
+  workspace_id?: string;
+}
+
+export interface StructureAndBindingListParams extends CursorPageParams {
+  /**
+   * 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.
+   */
+  workspace_id?: string;
+}
+
+export interface StructureAndBindingEstimateCostParams {
+  input: StructureAndBindingEstimateCostParams.Input;
+
+  /**
+   * Model to use for prediction
+   */
+  model: 'boltz-2.1';
+
+  /**
+   * Client-provided key to prevent duplicate submissions on retries
+   */
+  idempotency_key?: string;
+
+  /**
+   * Target workspace ID (admin keys only; ignored for workspace keys)
+   */
+  workspace_id?: string;
+}
+
+export namespace StructureAndBindingEstimateCostParams {
+  export interface Input {
+    /**
+     * Entities (proteins, RNA, DNA, ligands) forming the complex to predict. Order
+     * determines chain assignment.
+     */
+    entities: Array<
+      | Input.ProteinEntity
+      | Input.RnaEntity
+      | Input.DnaEntity
+      | Input.LigandCcdEntity
+      | Input.LigandSmilesEntity
+    >;
+
+    binding?: Input.LigandProteinBinding | Input.ProteinProteinBinding;
+
+    /**
+     * Bond constraints between atoms. Atom-level ligand references currently support
+     * ligand_ccd only; ligand_smiles is unsupported.
+     */
+    bonds?: Array<Input.Bond>;
+
+    /**
+     * Structural constraints (pocket and contact). Atom-level ligand references
+     * currently support ligand_ccd only; ligand_smiles is unsupported.
+     */
+    constraints?: Array<Input.PocketConstraint | Input.ContactConstraint>;
+
+    model_options?: Input.ModelOptions;
+
+    /**
+     * Number of structure samples to generate
+     */
+    num_samples?: number;
+  }
+
+  export namespace Input {
+    export interface ProteinEntity {
+      /**
+       * Chain IDs for this entity
+       */
+      chain_ids: Array<string>;
+
+      type: 'protein';
+
+      /**
+       * Amino acid sequence (one-letter codes)
+       */
+      value: string;
+
+      /**
+       * Whether the sequence is cyclic
+       */
+      cyclic?: boolean;
+
+      /**
+       * Post-translational modifications. Optional; defaults to an empty list when
+       * omitted.
+       */
+      modifications?: Array<ProteinEntity.CcdModification | ProteinEntity.SmilesModification>;
+    }
+
+    export namespace ProteinEntity {
+      export interface CcdModification {
+        /**
+         * 0-based index of the residue to modify
+         */
+        residue_index: number;
+
+        type: 'ccd';
+
+        /**
+         * CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for
+         * phosphoserine)
+         */
+        value: string;
+      }
+
+      export interface SmilesModification {
+        /**
+         * 0-based index of the residue to modify
+         */
+        residue_index: number;
+
+        type: 'smiles';
+
+        /**
+         * SMILES string for the modification
+         */
+        value: string;
+      }
+    }
+
+    export interface RnaEntity {
+      /**
+       * Chain IDs for this entity
+       */
+      chain_ids: Array<string>;
+
+      type: 'rna';
+
+      /**
+       * RNA nucleotide sequence (A, C, G, U, N)
+       */
+      value: string;
+
+      /**
+       * Whether the sequence is cyclic
+       */
+      cyclic?: boolean;
+
+      /**
+       * Chemical modifications. Optional; defaults to an empty list when omitted.
+       */
+      modifications?: Array<RnaEntity.CcdModification | RnaEntity.SmilesModification>;
+    }
+
+    export namespace RnaEntity {
+      export interface CcdModification {
+        /**
+         * 0-based index of the residue to modify
+         */
+        residue_index: number;
+
+        type: 'ccd';
+
+        /**
+         * CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for
+         * phosphoserine)
+         */
+        value: string;
+      }
+
+      export interface SmilesModification {
+        /**
+         * 0-based index of the residue to modify
+         */
+        residue_index: number;
+
+        type: 'smiles';
+
+        /**
+         * SMILES string for the modification
+         */
+        value: string;
+      }
+    }
+
+    export interface DnaEntity {
+      /**
+       * Chain IDs for this entity
+       */
+      chain_ids: Array<string>;
+
+      type: 'dna';
+
+      /**
+       * DNA nucleotide sequence (A, C, G, T, N)
+       */
+      value: string;
+
+      /**
+       * Whether the sequence is cyclic
+       */
+      cyclic?: boolean;
+
+      /**
+       * Chemical modifications. Optional; defaults to an empty list when omitted.
+       */
+      modifications?: Array<DnaEntity.CcdModification | DnaEntity.SmilesModification>;
+    }
+
+    export namespace DnaEntity {
+      export interface CcdModification {
+        /**
+         * 0-based index of the residue to modify
+         */
+        residue_index: number;
+
+        type: 'ccd';
+
+        /**
+         * CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for
+         * phosphoserine)
+         */
+        value: string;
+      }
+
+      export interface SmilesModification {
+        /**
+         * 0-based index of the residue to modify
+         */
+        residue_index: number;
+
+        type: 'smiles';
+
+        /**
+         * SMILES string for the modification
+         */
+        value: string;
+      }
+    }
+
+    export interface LigandCcdEntity {
+      /**
+       * Chain IDs for this ligand
+       */
+      chain_ids: Array<string>;
+
+      type: 'ligand_ccd';
+
+      /**
+       * CCD code (e.g., ATP, ADP)
+       */
+      value: string;
+    }
+
+    export interface LigandSmilesEntity {
+      /**
+       * Chain IDs for this ligand
+       */
+      chain_ids: Array<string>;
+
+      type: 'ligand_smiles';
+
+      /**
+       * SMILES string representing the ligand
+       */
+      value: string;
+    }
+
+    export interface LigandProteinBinding {
+      /**
+       * Chain ID of the ligand binder (must have exactly 1 copy, <50 atoms, and only
+       * ligands+proteins in entities)
+       */
+      binder_chain_id: string;
+
+      type: 'ligand_protein_binding';
+    }
+
+    export interface ProteinProteinBinding {
+      /**
+       * Chain IDs of the protein binders
+       */
+      binder_chain_ids: Array<string>;
+
+      type: 'protein_protein_binding';
+    }
+
+    /**
+     * Bond between two atoms. Atom-level ligand references currently support
+     * ligand_ccd entities only; ligand_smiles is unsupported.
+     */
+    export interface Bond {
+      /**
+       * Ligand atom reference. Atom-level ligand references currently support ligand_ccd
+       * entities only; ligand_smiles is unsupported.
+       */
+      atom1: Bond.LigandAtom | Bond.PolymerAtom;
+
+      /**
+       * Ligand atom reference. Atom-level ligand references currently support ligand_ccd
+       * entities only; ligand_smiles is unsupported.
+       */
+      atom2: Bond.LigandAtom | Bond.PolymerAtom;
+    }
+
+    export namespace Bond {
+      /**
+       * Ligand atom reference. Atom-level ligand references currently support ligand_ccd
+       * entities only; ligand_smiles is unsupported.
+       */
+      export interface LigandAtom {
+        /**
+         * Standardized atom name (verifiable in CIF file on RCSB). Atom-level references
+         * to ligand_smiles entities are currently unsupported; use ligand_ccd instead.
+         */
+        atom_name: string;
+
+        /**
+         * Chain ID containing the atom
+         */
+        chain_id: string;
+
+        type: 'ligand_atom';
+      }
+
+      export interface PolymerAtom {
+        /**
+         * Standardized atom name (verifiable in CIF file on RCSB)
+         */
+        atom_name: string;
+
+        /**
+         * Chain ID containing the atom
+         */
+        chain_id: string;
+
+        /**
+         * 0-based residue index
+         */
+        residue_index: number;
+
+        type: 'polymer_atom';
+      }
+
+      /**
+       * Ligand atom reference. Atom-level ligand references currently support ligand_ccd
+       * entities only; ligand_smiles is unsupported.
+       */
+      export interface LigandAtom {
+        /**
+         * Standardized atom name (verifiable in CIF file on RCSB). Atom-level references
+         * to ligand_smiles entities are currently unsupported; use ligand_ccd instead.
+         */
+        atom_name: string;
+
+        /**
+         * Chain ID containing the atom
+         */
+        chain_id: string;
+
+        type: 'ligand_atom';
+      }
+
+      export interface PolymerAtom {
+        /**
+         * Standardized atom name (verifiable in CIF file on RCSB)
+         */
+        atom_name: string;
+
+        /**
+         * Chain ID containing the atom
+         */
+        chain_id: string;
+
+        /**
+         * 0-based residue index
+         */
+        residue_index: number;
+
+        type: 'polymer_atom';
+      }
+    }
+
+    /**
+     * Constrains the binder to interact with specific pocket residues on the target.
+     */
+    export interface PocketConstraint {
+      /**
+       * Chain ID of the binder molecule
+       */
+      binder_chain_id: string;
+
+      /**
+       * 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.
+       */
+      contact_residues: { [key: string]: Array<number> };
+
+      /**
+       * Maximum allowed distance in Angstroms between binder and pocket residues.
+       * Typical range: 4-8 A.
+       */
+      max_distance_angstrom: number;
+
+      type: 'pocket';
+
+      /**
+       * Whether to force the constraint
+       */
+      force?: boolean;
+    }
+
+    /**
+     * Contact constraint between two tokens. Atom-level ligand references currently
+     * support ligand_ccd entities only; ligand_smiles is unsupported.
+     */
+    export interface ContactConstraint {
+      /**
+       * Maximum distance in Angstroms
+       */
+      max_distance_angstrom: number;
+
+      /**
+       * Ligand contact token. Atom-level ligand references currently support ligand_ccd
+       * entities only; ligand_smiles is unsupported.
+       */
+      token1: ContactConstraint.PolymerContactToken | ContactConstraint.LigandContactToken;
+
+      /**
+       * Ligand contact token. Atom-level ligand references currently support ligand_ccd
+       * entities only; ligand_smiles is unsupported.
+       */
+      token2: ContactConstraint.PolymerContactToken | ContactConstraint.LigandContactToken;
+
+      type: 'contact';
+
+      /**
+       * Whether to force the constraint
+       */
+      force?: boolean;
+    }
+
+    export namespace ContactConstraint {
+      export interface PolymerContactToken {
+        /**
+         * Chain ID
+         */
+        chain_id: string;
+
+        /**
+         * 0-based residue index
+         */
+        residue_index: number;
+
+        type: 'polymer_contact';
+      }
+
+      /**
+       * Ligand contact token. Atom-level ligand references currently support ligand_ccd
+       * entities only; ligand_smiles is unsupported.
+       */
+      export interface LigandContactToken {
+        /**
+         * Atom name. Atom-level references to ligand_smiles entities are currently
+         * unsupported; use ligand_ccd instead.
+         */
+        atom_name: string;
+
+        /**
+         * Chain ID
+         */
+        chain_id: string;
+
+        type: 'ligand_contact';
+      }
+
+      export interface PolymerContactToken {
+        /**
+         * Chain ID
+         */
+        chain_id: string;
+
+        /**
+         * 0-based residue index
+         */
+        residue_index: number;
+
+        type: 'polymer_contact';
+      }
+
+      /**
+       * Ligand contact token. Atom-level ligand references currently support ligand_ccd
+       * entities only; ligand_smiles is unsupported.
+       */
+      export interface LigandContactToken {
+        /**
+         * Atom name. Atom-level references to ligand_smiles entities are currently
+         * unsupported; use ligand_ccd instead.
+         */
+        atom_name: string;
+
+        /**
+         * Chain ID
+         */
+        chain_id: string;
+
+        type: 'ligand_contact';
+      }
+    }
+
+    export interface ModelOptions {
+      /**
+       * The number of recycling steps to use for prediction. Default is 3.
+       */
+      recycling_steps?: number;
+
+      /**
+       * The number of sampling steps to use for prediction. Default is 200.
+       */
+      sampling_steps?: number;
+
+      /**
+       * Diffusion step scale (temperature). Controls sampling diversity — higher values
+       * produce more varied structures. Default is 1.638.
+       */
+      step_scale?: number;
+    }
+  }
+}
+
+export interface StructureAndBindingStartParams {
+  input: StructureAndBindingStartParams.Input;
+
+  /**
+   * Model to use for prediction
+   */
+  model: 'boltz-2.1';
+
+  /**
+   * Client-provided key to prevent duplicate submissions on retries
+   */
+  idempotency_key?: string;
+
+  /**
+   * Target workspace ID (admin keys only; ignored for workspace keys)
+   */
+  workspace_id?: string;
+}
+
+export namespace StructureAndBindingStartParams {
+  export interface Input {
+    /**
+     * Entities (proteins, RNA, DNA, ligands) forming the complex to predict. Order
+     * determines chain assignment.
+     */
+    entities: Array<
+      | Input.ProteinEntity
+      | Input.RnaEntity
+      | Input.DnaEntity
+      | Input.LigandCcdEntity
+      | Input.LigandSmilesEntity
+    >;
+
+    binding?: Input.LigandProteinBinding | Input.ProteinProteinBinding;
+
+    /**
+     * Bond constraints between atoms. Atom-level ligand references currently support
+     * ligand_ccd only; ligand_smiles is unsupported.
+     */
+    bonds?: Array<Input.Bond>;
+
+    /**
+     * Structural constraints (pocket and contact). Atom-level ligand references
+     * currently support ligand_ccd only; ligand_smiles is unsupported.
+     */
+    constraints?: Array<Input.PocketConstraint | Input.ContactConstraint>;
+
+    model_options?: Input.ModelOptions;
+
+    /**
+     * Number of structure samples to generate
+     */
+    num_samples?: number;
+  }
+
+  export namespace Input {
+    export interface ProteinEntity {
+      /**
+       * Chain IDs for this entity
+       */
+      chain_ids: Array<string>;
+
+      type: 'protein';
+
+      /**
+       * Amino acid sequence (one-letter codes)
+       */
+      value: string;
+
+      /**
+       * Whether the sequence is cyclic
+       */
+      cyclic?: boolean;
+
+      /**
+       * Post-translational modifications. Optional; defaults to an empty list when
+       * omitted.
+       */
+      modifications?: Array<ProteinEntity.CcdModification | ProteinEntity.SmilesModification>;
+    }
+
+    export namespace ProteinEntity {
+      export interface CcdModification {
+        /**
+         * 0-based index of the residue to modify
+         */
+        residue_index: number;
+
+        type: 'ccd';
+
+        /**
+         * CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for
+         * phosphoserine)
+         */
+        value: string;
+      }
+
+      export interface SmilesModification {
+        /**
+         * 0-based index of the residue to modify
+         */
+        residue_index: number;
+
+        type: 'smiles';
+
+        /**
+         * SMILES string for the modification
+         */
+        value: string;
+      }
+    }
+
+    export interface RnaEntity {
+      /**
+       * Chain IDs for this entity
+       */
+      chain_ids: Array<string>;
+
+      type: 'rna';
+
+      /**
+       * RNA nucleotide sequence (A, C, G, U, N)
+       */
+      value: string;
+
+      /**
+       * Whether the sequence is cyclic
+       */
+      cyclic?: boolean;
+
+      /**
+       * Chemical modifications. Optional; defaults to an empty list when omitted.
+       */
+      modifications?: Array<RnaEntity.CcdModification | RnaEntity.SmilesModification>;
+    }
+
+    export namespace RnaEntity {
+      export interface CcdModification {
+        /**
+         * 0-based index of the residue to modify
+         */
+        residue_index: number;
+
+        type: 'ccd';
+
+        /**
+         * CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for
+         * phosphoserine)
+         */
+        value: string;
+      }
+
+      export interface SmilesModification {
+        /**
+         * 0-based index of the residue to modify
+         */
+        residue_index: number;
+
+        type: 'smiles';
+
+        /**
+         * SMILES string for the modification
+         */
+        value: string;
+      }
+    }
+
+    export interface DnaEntity {
+      /**
+       * Chain IDs for this entity
+       */
+      chain_ids: Array<string>;
+
+      type: 'dna';
+
+      /**
+       * DNA nucleotide sequence (A, C, G, T, N)
+       */
+      value: string;
+
+      /**
+       * Whether the sequence is cyclic
+       */
+      cyclic?: boolean;
+
+      /**
+       * Chemical modifications. Optional; defaults to an empty list when omitted.
+       */
+      modifications?: Array<DnaEntity.CcdModification | DnaEntity.SmilesModification>;
+    }
+
+    export namespace DnaEntity {
+      export interface CcdModification {
+        /**
+         * 0-based index of the residue to modify
+         */
+        residue_index: number;
+
+        type: 'ccd';
+
+        /**
+         * CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for
+         * phosphoserine)
+         */
+        value: string;
+      }
+
+      export interface SmilesModification {
+        /**
+         * 0-based index of the residue to modify
+         */
+        residue_index: number;
+
+        type: 'smiles';
+
+        /**
+         * SMILES string for the modification
+         */
+        value: string;
+      }
+    }
+
+    export interface LigandCcdEntity {
+      /**
+       * Chain IDs for this ligand
+       */
+      chain_ids: Array<string>;
+
+      type: 'ligand_ccd';
+
+      /**
+       * CCD code (e.g., ATP, ADP)
+       */
+      value: string;
+    }
+
+    export interface LigandSmilesEntity {
+      /**
+       * Chain IDs for this ligand
+       */
+      chain_ids: Array<string>;
+
+      type: 'ligand_smiles';
+
+      /**
+       * SMILES string representing the ligand
+       */
+      value: string;
+    }
+
+    export interface LigandProteinBinding {
+      /**
+       * Chain ID of the ligand binder (must have exactly 1 copy, <50 atoms, and only
+       * ligands+proteins in entities)
+       */
+      binder_chain_id: string;
+
+      type: 'ligand_protein_binding';
+    }
+
+    export interface ProteinProteinBinding {
+      /**
+       * Chain IDs of the protein binders
+       */
+      binder_chain_ids: Array<string>;
+
+      type: 'protein_protein_binding';
+    }
+
+    /**
+     * Bond between two atoms. Atom-level ligand references currently support
+     * ligand_ccd entities only; ligand_smiles is unsupported.
+     */
+    export interface Bond {
+      /**
+       * Ligand atom reference. Atom-level ligand references currently support ligand_ccd
+       * entities only; ligand_smiles is unsupported.
+       */
+      atom1: Bond.LigandAtom | Bond.PolymerAtom;
+
+      /**
+       * Ligand atom reference. Atom-level ligand references currently support ligand_ccd
+       * entities only; ligand_smiles is unsupported.
+       */
+      atom2: Bond.LigandAtom | Bond.PolymerAtom;
+    }
+
+    export namespace Bond {
+      /**
+       * Ligand atom reference. Atom-level ligand references currently support ligand_ccd
+       * entities only; ligand_smiles is unsupported.
+       */
+      export interface LigandAtom {
+        /**
+         * Standardized atom name (verifiable in CIF file on RCSB). Atom-level references
+         * to ligand_smiles entities are currently unsupported; use ligand_ccd instead.
+         */
+        atom_name: string;
+
+        /**
+         * Chain ID containing the atom
+         */
+        chain_id: string;
+
+        type: 'ligand_atom';
+      }
+
+      export interface PolymerAtom {
+        /**
+         * Standardized atom name (verifiable in CIF file on RCSB)
+         */
+        atom_name: string;
+
+        /**
+         * Chain ID containing the atom
+         */
+        chain_id: string;
+
+        /**
+         * 0-based residue index
+         */
+        residue_index: number;
+
+        type: 'polymer_atom';
+      }
+
+      /**
+       * Ligand atom reference. Atom-level ligand references currently support ligand_ccd
+       * entities only; ligand_smiles is unsupported.
+       */
+      export interface LigandAtom {
+        /**
+         * Standardized atom name (verifiable in CIF file on RCSB). Atom-level references
+         * to ligand_smiles entities are currently unsupported; use ligand_ccd instead.
+         */
+        atom_name: string;
+
+        /**
+         * Chain ID containing the atom
+         */
+        chain_id: string;
+
+        type: 'ligand_atom';
+      }
+
+      export interface PolymerAtom {
+        /**
+         * Standardized atom name (verifiable in CIF file on RCSB)
+         */
+        atom_name: string;
+
+        /**
+         * Chain ID containing the atom
+         */
+        chain_id: string;
+
+        /**
+         * 0-based residue index
+         */
+        residue_index: number;
+
+        type: 'polymer_atom';
+      }
+    }
+
+    /**
+     * Constrains the binder to interact with specific pocket residues on the target.
+     */
+    export interface PocketConstraint {
+      /**
+       * Chain ID of the binder molecule
+       */
+      binder_chain_id: string;
+
+      /**
+       * 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.
+       */
+      contact_residues: { [key: string]: Array<number> };
+
+      /**
+       * Maximum allowed distance in Angstroms between binder and pocket residues.
+       * Typical range: 4-8 A.
+       */
+      max_distance_angstrom: number;
+
+      type: 'pocket';
+
+      /**
+       * Whether to force the constraint
+       */
+      force?: boolean;
+    }
+
+    /**
+     * Contact constraint between two tokens. Atom-level ligand references currently
+     * support ligand_ccd entities only; ligand_smiles is unsupported.
+     */
+    export interface ContactConstraint {
+      /**
+       * Maximum distance in Angstroms
+       */
+      max_distance_angstrom: number;
+
+      /**
+       * Ligand contact token. Atom-level ligand references currently support ligand_ccd
+       * entities only; ligand_smiles is unsupported.
+       */
+      token1: ContactConstraint.PolymerContactToken | ContactConstraint.LigandContactToken;
+
+      /**
+       * Ligand contact token. Atom-level ligand references currently support ligand_ccd
+       * entities only; ligand_smiles is unsupported.
+       */
+      token2: ContactConstraint.PolymerContactToken | ContactConstraint.LigandContactToken;
+
+      type: 'contact';
+
+      /**
+       * Whether to force the constraint
+       */
+      force?: boolean;
+    }
+
+    export namespace ContactConstraint {
+      export interface PolymerContactToken {
+        /**
+         * Chain ID
+         */
+        chain_id: string;
+
+        /**
+         * 0-based residue index
+         */
+        residue_index: number;
+
+        type: 'polymer_contact';
+      }
+
+      /**
+       * Ligand contact token. Atom-level ligand references currently support ligand_ccd
+       * entities only; ligand_smiles is unsupported.
+       */
+      export interface LigandContactToken {
+        /**
+         * Atom name. Atom-level references to ligand_smiles entities are currently
+         * unsupported; use ligand_ccd instead.
+         */
+        atom_name: string;
+
+        /**
+         * Chain ID
+         */
+        chain_id: string;
+
+        type: 'ligand_contact';
+      }
+
+      export interface PolymerContactToken {
+        /**
+         * Chain ID
+         */
+        chain_id: string;
+
+        /**
+         * 0-based residue index
+         */
+        residue_index: number;
+
+        type: 'polymer_contact';
+      }
+
+      /**
+       * Ligand contact token. Atom-level ligand references currently support ligand_ccd
+       * entities only; ligand_smiles is unsupported.
+       */
+      export interface LigandContactToken {
+        /**
+         * Atom name. Atom-level references to ligand_smiles entities are currently
+         * unsupported; use ligand_ccd instead.
+         */
+        atom_name: string;
+
+        /**
+         * Chain ID
+         */
+        chain_id: string;
+
+        type: 'ligand_contact';
+      }
+    }
+
+    export interface ModelOptions {
+      /**
+       * The number of recycling steps to use for prediction. Default is 3.
+       */
+      recycling_steps?: number;
+
+      /**
+       * The number of sampling steps to use for prediction. Default is 200.
+       */
+      sampling_steps?: number;
+
+      /**
+       * Diffusion step scale (temperature). Controls sampling diversity — higher values
+       * produce more varied structures. Default is 1.638.
+       */
+      step_scale?: number;
+    }
+  }
+}
+
+export declare namespace StructureAndBinding {
+  export {
+    type StructureAndBindingRetrieveResponse as StructureAndBindingRetrieveResponse,
+    type StructureAndBindingListResponse as StructureAndBindingListResponse,
+    type StructureAndBindingDeleteDataResponse as StructureAndBindingDeleteDataResponse,
+    type StructureAndBindingEstimateCostResponse as StructureAndBindingEstimateCostResponse,
+    type StructureAndBindingStartResponse as StructureAndBindingStartResponse,
+    type StructureAndBindingListResponsesCursorPage as StructureAndBindingListResponsesCursorPage,
+    type StructureAndBindingRetrieveParams as StructureAndBindingRetrieveParams,
+    type StructureAndBindingListParams as StructureAndBindingListParams,
+    type StructureAndBindingEstimateCostParams as StructureAndBindingEstimateCostParams,
+    type StructureAndBindingStartParams as StructureAndBindingStartParams,
+  };
+}