boltz-api 0.30.4 → 0.35.2

package/src/resources/predictions/adme.ts

@@ -0,0 +1,682 @@
+// 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 Tier 1 ADME summary values for a batch of small molecules specified by SMILES.
+ */
+export class Adme extends APIResource {
+  /**
+   * Retrieve an ADME prediction by ID, including its status and results.
+   *
+   * @example
+   * ```ts
+   * const adme = await client.predictions.adme.retrieve('id');
+   * ```
+   */
+  retrieve(
+    id: string,
+    query: AdmeRetrieveParams | null | undefined = {},
+    options?: RequestOptions,
+  ): APIPromise<AdmeRetrieveResponse> {
+    return this._client.get(path`/compute/v1/predictions/adme/${id}`, { query, ...options });
+  }
+
+  /**
+   * List ADME predictions, optionally filtered by workspace
+   *
+   * @example
+   * ```ts
+   * // Automatically fetches more pages as needed.
+   * for await (const admeListResponse of client.predictions.adme.list()) {
+   *   // ...
+   * }
+   * ```
+   */
+  list(
+    query: AdmeListParams | null | undefined = {},
+    options?: RequestOptions,
+  ): PagePromise<AdmeListResponsesCursorPage, AdmeListResponse> {
+    return this._client.getAPIList('/compute/v1/predictions/adme', CursorPage<AdmeListResponse>, {
+      query,
+      ...options,
+    });
+  }
+
+  /**
+   * Permanently delete the input, output, and result data associated with this
+   * prediction. The prediction record itself is retained with a `data_deleted_at`
+   * timestamp. This action is irreversible.
+   *
+   * @example
+   * ```ts
+   * const response = await client.predictions.adme.deleteData(
+   *   'id',
+   * );
+   * ```
+   */
+  deleteData(id: string, options?: RequestOptions): APIPromise<AdmeDeleteDataResponse> {
+    return this._client.post(path`/compute/v1/predictions/adme/${id}/delete-data`, options);
+  }
+
+  /**
+   * Submit a prediction job that returns Tier 1 ADME summary values for each
+   * requested molecule.
+   *
+   * @example
+   * ```ts
+   * const response = await client.predictions.adme.start({
+   *   input: { molecules: [{ smiles: 'x' }] },
+   *   model: 'adme-v1',
+   * });
+   * ```
+   */
+  start(body: AdmeStartParams, options?: RequestOptions): APIPromise<AdmeStartResponse> {
+    return this._client.post('/compute/v1/predictions/adme', { body, ...options });
+  }
+}
+
+export type AdmeListResponsesCursorPage = CursorPage<AdmeListResponse>;
+
+export interface AdmeRetrieveResponse {
+  /**
+   * 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: AdmeRetrieveResponse.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: AdmeRetrieveResponse.Input | null;
+
+  /**
+   * Whether this resource was created with a live API key.
+   */
+  livemode: boolean;
+
+  /**
+   * Model used for prediction
+   */
+  model: 'adme-v1';
+
+  /**
+   * Prediction output when succeeded
+   */
+  output: AdmeRetrieveResponse.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 AdmeRetrieveResponse {
+  /**
+   * 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 {
+    /**
+     * Molecules to score. Results are returned in the same order as this list.
+     */
+    molecules: Array<Input.Molecule>;
+  }
+
+  export namespace Input {
+    export interface Molecule {
+      /**
+       * SMILES string of the molecule to predict ADME properties for.
+       */
+      smiles: string;
+
+      /**
+       * Optional client-provided identifier. Returned as `external_id` in the matching
+       * output item.
+       */
+      id?: string;
+    }
+  }
+
+  /**
+   * Prediction output when succeeded
+   */
+  export interface Output {
+    /**
+     * Per-molecule results in the same order as the request. Successful molecules
+     * carry an `adme` summary. Failed molecules carry `status: "failed"` and a
+     * non-null `error`.
+     */
+    molecules: Array<Output.AdmeMoleculeSucceeded | Output.AdmeMoleculeFailed>;
+  }
+
+  export namespace Output {
+    export interface AdmeMoleculeSucceeded {
+      /**
+       * Internally generated molecule identifier.
+       */
+      id: string;
+
+      /**
+       * Tier 1 ADME summary values for this molecule.
+       */
+      adme: AdmeMoleculeSucceeded.Adme;
+
+      error: null;
+
+      /**
+       * Echoed SMILES from the request.
+       */
+      smiles: string;
+
+      status: 'succeeded';
+
+      /**
+       * Client-provided molecule identifier, if one was supplied.
+       */
+      external_id?: string;
+    }
+
+    export namespace AdmeMoleculeSucceeded {
+      /**
+       * Tier 1 ADME summary values for this molecule.
+       */
+      export interface Adme {
+        /**
+         * Lipophilicity score from the internal LogD prediction.
+         */
+        lipophilicity: number;
+
+        /**
+         * Permeability score for this molecule.
+         */
+        permeability: number;
+
+        /**
+         * Solubility judgement for this molecule.
+         */
+        solubility: 'high-confidence' | 'medium-confidence' | 'high-risk';
+      }
+    }
+
+    export interface AdmeMoleculeFailed {
+      /**
+       * Internally generated molecule identifier.
+       */
+      id: string;
+
+      adme: null;
+
+      error: AdmeMoleculeFailed.Error;
+
+      /**
+       * Echoed SMILES from the request.
+       */
+      smiles: string;
+
+      status: 'failed';
+
+      /**
+       * Client-provided molecule identifier, if one was supplied.
+       */
+      external_id?: string;
+    }
+
+    export namespace AdmeMoleculeFailed {
+      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 AdmeListResponse {
+  /**
+   * 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: AdmeListResponse.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: 'adme-v1';
+
+  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 AdmeListResponse {
+  /**
+   * 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 AdmeDeleteDataResponse {
+  /**
+   * ID of the resource whose data was deleted
+   */
+  id: string;
+
+  data_deleted: true;
+
+  /**
+   * When the data was deleted
+   */
+  data_deleted_at: string;
+}
+
+export interface AdmeStartResponse {
+  /**
+   * 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: AdmeStartResponse.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: AdmeStartResponse.Input | null;
+
+  /**
+   * Whether this resource was created with a live API key.
+   */
+  livemode: boolean;
+
+  /**
+   * Model used for prediction
+   */
+  model: 'adme-v1';
+
+  /**
+   * Prediction output when succeeded
+   */
+  output: AdmeStartResponse.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 AdmeStartResponse {
+  /**
+   * 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 {
+    /**
+     * Molecules to score. Results are returned in the same order as this list.
+     */
+    molecules: Array<Input.Molecule>;
+  }
+
+  export namespace Input {
+    export interface Molecule {
+      /**
+       * SMILES string of the molecule to predict ADME properties for.
+       */
+      smiles: string;
+
+      /**
+       * Optional client-provided identifier. Returned as `external_id` in the matching
+       * output item.
+       */
+      id?: string;
+    }
+  }
+
+  /**
+   * Prediction output when succeeded
+   */
+  export interface Output {
+    /**
+     * Per-molecule results in the same order as the request. Successful molecules
+     * carry an `adme` summary. Failed molecules carry `status: "failed"` and a
+     * non-null `error`.
+     */
+    molecules: Array<Output.AdmeMoleculeSucceeded | Output.AdmeMoleculeFailed>;
+  }
+
+  export namespace Output {
+    export interface AdmeMoleculeSucceeded {
+      /**
+       * Internally generated molecule identifier.
+       */
+      id: string;
+
+      /**
+       * Tier 1 ADME summary values for this molecule.
+       */
+      adme: AdmeMoleculeSucceeded.Adme;
+
+      error: null;
+
+      /**
+       * Echoed SMILES from the request.
+       */
+      smiles: string;
+
+      status: 'succeeded';
+
+      /**
+       * Client-provided molecule identifier, if one was supplied.
+       */
+      external_id?: string;
+    }
+
+    export namespace AdmeMoleculeSucceeded {
+      /**
+       * Tier 1 ADME summary values for this molecule.
+       */
+      export interface Adme {
+        /**
+         * Lipophilicity score from the internal LogD prediction.
+         */
+        lipophilicity: number;
+
+        /**
+         * Permeability score for this molecule.
+         */
+        permeability: number;
+
+        /**
+         * Solubility judgement for this molecule.
+         */
+        solubility: 'high-confidence' | 'medium-confidence' | 'high-risk';
+      }
+    }
+
+    export interface AdmeMoleculeFailed {
+      /**
+       * Internally generated molecule identifier.
+       */
+      id: string;
+
+      adme: null;
+
+      error: AdmeMoleculeFailed.Error;
+
+      /**
+       * Echoed SMILES from the request.
+       */
+      smiles: string;
+
+      status: 'failed';
+
+      /**
+       * Client-provided molecule identifier, if one was supplied.
+       */
+      external_id?: string;
+    }
+
+    export namespace AdmeMoleculeFailed {
+      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 AdmeRetrieveParams {
+  /**
+   * Workspace ID. Only used with admin API keys. Ignored (or validated) for
+   * workspace-scoped keys.
+   */
+  workspace_id?: string;
+}
+
+export interface AdmeListParams 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 AdmeStartParams {
+  input: AdmeStartParams.Input;
+
+  /**
+   * Model to use for prediction
+   */
+  model: 'adme-v1';
+
+  /**
+   * 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 AdmeStartParams {
+  export interface Input {
+    /**
+     * Molecules to score. Results are returned in the same order as this list.
+     */
+    molecules: Array<Input.Molecule>;
+  }
+
+  export namespace Input {
+    export interface Molecule {
+      /**
+       * SMILES string of the molecule to predict ADME properties for.
+       */
+      smiles: string;
+
+      /**
+       * Optional client-provided identifier. Returned as `external_id` in the matching
+       * output item.
+       */
+      id?: string;
+    }
+  }
+}
+
+export declare namespace Adme {
+  export {
+    type AdmeRetrieveResponse as AdmeRetrieveResponse,
+    type AdmeListResponse as AdmeListResponse,
+    type AdmeDeleteDataResponse as AdmeDeleteDataResponse,
+    type AdmeStartResponse as AdmeStartResponse,
+    type AdmeListResponsesCursorPage as AdmeListResponsesCursorPage,
+    type AdmeRetrieveParams as AdmeRetrieveParams,
+    type AdmeListParams as AdmeListParams,
+    type AdmeStartParams as AdmeStartParams,
+  };
+}

package/src/resources/predictions/index.ts

@@ -1,5 +1,16 @@
 // File generated from our OpenAPI spec by Stainless. See CONTRIBUTING.md for details.
 
+export {
+  Adme,
+  type AdmeRetrieveResponse,
+  type AdmeListResponse,
+  type AdmeDeleteDataResponse,
+  type AdmeStartResponse,
+  type AdmeRetrieveParams,
+  type AdmeListParams,
+  type AdmeStartParams,
+  type AdmeListResponsesCursorPage,
+} from './adme';
 export { Predictions } from './predictions';
 export {
   StructureAndBinding,