boltz-api 0.30.3
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/CHANGELOG.md +708 -0
- package/LICENSE +201 -0
- package/README.md +466 -0
- package/api-promise.d.mts +2 -0
- package/api-promise.d.mts.map +1 -0
- package/api-promise.d.ts +2 -0
- package/api-promise.d.ts.map +1 -0
- package/api-promise.js +6 -0
- package/api-promise.js.map +1 -0
- package/api-promise.mjs +2 -0
- package/api-promise.mjs.map +1 -0
- package/client.d.mts +219 -0
- package/client.d.mts.map +1 -0
- package/client.d.ts +219 -0
- package/client.d.ts.map +1 -0
- package/client.js +522 -0
- package/client.js.map +1 -0
- package/client.mjs +518 -0
- package/client.mjs.map +1 -0
- package/core/api-promise.d.mts +46 -0
- package/core/api-promise.d.mts.map +1 -0
- package/core/api-promise.d.ts +46 -0
- package/core/api-promise.d.ts.map +1 -0
- package/core/api-promise.js +74 -0
- package/core/api-promise.js.map +1 -0
- package/core/api-promise.mjs +70 -0
- package/core/api-promise.mjs.map +1 -0
- package/core/error.d.mts +46 -0
- package/core/error.d.mts.map +1 -0
- package/core/error.d.ts +46 -0
- package/core/error.d.ts.map +1 -0
- package/core/error.js +113 -0
- package/core/error.js.map +1 -0
- package/core/error.mjs +97 -0
- package/core/error.mjs.map +1 -0
- package/core/pagination.d.mts +78 -0
- package/core/pagination.d.mts.map +1 -0
- package/core/pagination.d.ts +78 -0
- package/core/pagination.d.ts.map +1 -0
- package/core/pagination.js +154 -0
- package/core/pagination.js.map +1 -0
- package/core/pagination.mjs +147 -0
- package/core/pagination.mjs.map +1 -0
- package/core/resource.d.mts +6 -0
- package/core/resource.d.mts.map +1 -0
- package/core/resource.d.ts +6 -0
- package/core/resource.d.ts.map +1 -0
- package/core/resource.js +11 -0
- package/core/resource.js.map +1 -0
- package/core/resource.mjs +7 -0
- package/core/resource.mjs.map +1 -0
- package/core/uploads.d.mts +3 -0
- package/core/uploads.d.mts.map +1 -0
- package/core/uploads.d.ts +3 -0
- package/core/uploads.d.ts.map +1 -0
- package/core/uploads.js +6 -0
- package/core/uploads.js.map +1 -0
- package/core/uploads.mjs +2 -0
- package/core/uploads.mjs.map +1 -0
- package/error.d.mts +2 -0
- package/error.d.mts.map +1 -0
- package/error.d.ts +2 -0
- package/error.d.ts.map +1 -0
- package/error.js +6 -0
- package/error.js.map +1 -0
- package/error.mjs +2 -0
- package/error.mjs.map +1 -0
- package/index.d.mts +7 -0
- package/index.d.mts.map +1 -0
- package/index.d.ts +7 -0
- package/index.d.ts.map +1 -0
- package/index.js +32 -0
- package/index.js.map +1 -0
- package/index.mjs +8 -0
- package/index.mjs.map +1 -0
- package/internal/builtin-types.d.mts +73 -0
- package/internal/builtin-types.d.mts.map +1 -0
- package/internal/builtin-types.d.ts +73 -0
- package/internal/builtin-types.d.ts.map +1 -0
- package/internal/builtin-types.js +4 -0
- package/internal/builtin-types.js.map +1 -0
- package/internal/builtin-types.mjs +3 -0
- package/internal/builtin-types.mjs.map +1 -0
- package/internal/detect-platform.d.mts +15 -0
- package/internal/detect-platform.d.mts.map +1 -0
- package/internal/detect-platform.d.ts +15 -0
- package/internal/detect-platform.d.ts.map +1 -0
- package/internal/detect-platform.js +162 -0
- package/internal/detect-platform.js.map +1 -0
- package/internal/detect-platform.mjs +157 -0
- package/internal/detect-platform.mjs.map +1 -0
- package/internal/errors.d.mts +3 -0
- package/internal/errors.d.mts.map +1 -0
- package/internal/errors.d.ts +3 -0
- package/internal/errors.d.ts.map +1 -0
- package/internal/errors.js +41 -0
- package/internal/errors.js.map +1 -0
- package/internal/errors.mjs +36 -0
- package/internal/errors.mjs.map +1 -0
- package/internal/headers.d.mts +20 -0
- package/internal/headers.d.mts.map +1 -0
- package/internal/headers.d.ts +20 -0
- package/internal/headers.d.ts.map +1 -0
- package/internal/headers.js +79 -0
- package/internal/headers.js.map +1 -0
- package/internal/headers.mjs +74 -0
- package/internal/headers.mjs.map +1 -0
- package/internal/parse.d.mts +12 -0
- package/internal/parse.d.mts.map +1 -0
- package/internal/parse.d.ts +12 -0
- package/internal/parse.d.ts.map +1 -0
- package/internal/parse.js +40 -0
- package/internal/parse.js.map +1 -0
- package/internal/parse.mjs +37 -0
- package/internal/parse.mjs.map +1 -0
- package/internal/qs/formats.d.mts +7 -0
- package/internal/qs/formats.d.mts.map +1 -0
- package/internal/qs/formats.d.ts +7 -0
- package/internal/qs/formats.d.ts.map +1 -0
- package/internal/qs/formats.js +13 -0
- package/internal/qs/formats.js.map +1 -0
- package/internal/qs/formats.mjs +9 -0
- package/internal/qs/formats.mjs.map +1 -0
- package/internal/qs/index.d.mts +10 -0
- package/internal/qs/index.d.mts.map +1 -0
- package/internal/qs/index.d.ts +10 -0
- package/internal/qs/index.d.ts.map +1 -0
- package/internal/qs/index.js +14 -0
- package/internal/qs/index.js.map +1 -0
- package/internal/qs/index.mjs +10 -0
- package/internal/qs/index.mjs.map +1 -0
- package/internal/qs/stringify.d.mts +3 -0
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- package/internal/qs/stringify.d.ts +3 -0
- package/internal/qs/stringify.d.ts.map +1 -0
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- package/internal/qs/stringify.js.map +1 -0
- package/internal/qs/stringify.mjs +274 -0
- package/internal/qs/stringify.mjs.map +1 -0
- package/internal/qs/types.d.mts +57 -0
- package/internal/qs/types.d.mts.map +1 -0
- package/internal/qs/types.d.ts +57 -0
- package/internal/qs/types.d.ts.map +1 -0
- package/internal/qs/types.js +3 -0
- package/internal/qs/types.js.map +1 -0
- package/internal/qs/types.mjs +2 -0
- package/internal/qs/types.mjs.map +1 -0
- package/internal/qs/utils.d.mts +15 -0
- package/internal/qs/utils.d.mts.map +1 -0
- package/internal/qs/utils.d.ts +15 -0
- package/internal/qs/utils.d.ts.map +1 -0
- package/internal/qs/utils.js +230 -0
- package/internal/qs/utils.js.map +1 -0
- package/internal/qs/utils.mjs +217 -0
- package/internal/qs/utils.mjs.map +1 -0
- package/internal/request-options.d.mts +75 -0
- package/internal/request-options.d.mts.map +1 -0
- package/internal/request-options.d.ts +75 -0
- package/internal/request-options.d.ts.map +1 -0
- package/internal/request-options.js +14 -0
- package/internal/request-options.js.map +1 -0
- package/internal/request-options.mjs +10 -0
- package/internal/request-options.mjs.map +1 -0
- package/internal/shim-types.d.mts +17 -0
- package/internal/shim-types.d.mts.map +1 -0
- package/internal/shim-types.d.ts +17 -0
- package/internal/shim-types.d.ts.map +1 -0
- package/internal/shim-types.js +4 -0
- package/internal/shim-types.js.map +1 -0
- package/internal/shim-types.mjs +3 -0
- package/internal/shim-types.mjs.map +1 -0
- package/internal/shims.d.mts +20 -0
- package/internal/shims.d.mts.map +1 -0
- package/internal/shims.d.ts +20 -0
- package/internal/shims.d.ts.map +1 -0
- package/internal/shims.js +92 -0
- package/internal/shims.js.map +1 -0
- package/internal/shims.mjs +85 -0
- package/internal/shims.mjs.map +1 -0
- package/internal/to-file.d.mts +45 -0
- package/internal/to-file.d.mts.map +1 -0
- package/internal/to-file.d.ts +45 -0
- package/internal/to-file.d.ts.map +1 -0
- package/internal/to-file.js +91 -0
- package/internal/to-file.js.map +1 -0
- package/internal/to-file.mjs +88 -0
- package/internal/to-file.mjs.map +1 -0
- package/internal/tslib.js +81 -0
- package/internal/tslib.mjs +17 -0
- package/internal/types.d.mts +69 -0
- package/internal/types.d.mts.map +1 -0
- package/internal/types.d.ts +69 -0
- package/internal/types.d.ts.map +1 -0
- package/internal/types.js +4 -0
- package/internal/types.js.map +1 -0
- package/internal/types.mjs +3 -0
- package/internal/types.mjs.map +1 -0
- package/internal/uploads.d.mts +42 -0
- package/internal/uploads.d.mts.map +1 -0
- package/internal/uploads.d.ts +42 -0
- package/internal/uploads.d.ts.map +1 -0
- package/internal/uploads.js +141 -0
- package/internal/uploads.js.map +1 -0
- package/internal/uploads.mjs +131 -0
- package/internal/uploads.mjs.map +1 -0
- package/internal/utils/base64.d.mts +3 -0
- package/internal/utils/base64.d.mts.map +1 -0
- package/internal/utils/base64.d.ts +3 -0
- package/internal/utils/base64.d.ts.map +1 -0
- package/internal/utils/base64.js +38 -0
- package/internal/utils/base64.js.map +1 -0
- package/internal/utils/base64.mjs +33 -0
- package/internal/utils/base64.mjs.map +1 -0
- package/internal/utils/bytes.d.mts +4 -0
- package/internal/utils/bytes.d.mts.map +1 -0
- package/internal/utils/bytes.d.ts +4 -0
- package/internal/utils/bytes.d.ts.map +1 -0
- package/internal/utils/bytes.js +31 -0
- package/internal/utils/bytes.js.map +1 -0
- package/internal/utils/bytes.mjs +26 -0
- package/internal/utils/bytes.mjs.map +1 -0
- package/internal/utils/env.d.mts +9 -0
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- package/internal/utils/env.d.ts +9 -0
- package/internal/utils/env.d.ts.map +1 -0
- package/internal/utils/env.js +22 -0
- package/internal/utils/env.js.map +1 -0
- package/internal/utils/env.mjs +18 -0
- package/internal/utils/env.mjs.map +1 -0
- package/internal/utils/log.d.mts +37 -0
- package/internal/utils/log.d.mts.map +1 -0
- package/internal/utils/log.d.ts +37 -0
- package/internal/utils/log.d.ts.map +1 -0
- package/internal/utils/log.js +86 -0
- package/internal/utils/log.js.map +1 -0
- package/internal/utils/log.mjs +80 -0
- package/internal/utils/log.mjs.map +1 -0
- package/internal/utils/path.d.mts +15 -0
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- package/internal/utils/path.mjs +74 -0
- package/internal/utils/path.mjs.map +1 -0
- package/internal/utils/query.d.mts +2 -0
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- package/internal/utils/query.mjs +6 -0
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- package/internal/utils/sleep.d.mts +2 -0
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- package/internal/utils/uuid.d.mts +5 -0
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- package/pagination.d.mts +2 -0
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- package/resource.d.mts +2 -0
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- package/resources/admin/admin.d.mts +21 -0
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- package/resources/small-molecule/design.mjs.map +1 -0
- package/resources/small-molecule/index.d.mts +4 -0
- package/resources/small-molecule/index.d.mts.map +1 -0
- package/resources/small-molecule/index.d.ts +4 -0
- package/resources/small-molecule/index.d.ts.map +1 -0
- package/resources/small-molecule/index.js +11 -0
- package/resources/small-molecule/index.js.map +1 -0
- package/resources/small-molecule/index.mjs +5 -0
- package/resources/small-molecule/index.mjs.map +1 -0
- package/resources/small-molecule/library-screen.d.mts +3494 -0
- package/resources/small-molecule/library-screen.d.mts.map +1 -0
- package/resources/small-molecule/library-screen.d.ts +3494 -0
- package/resources/small-molecule/library-screen.d.ts.map +1 -0
- package/resources/small-molecule/library-screen.js +129 -0
- package/resources/small-molecule/library-screen.js.map +1 -0
- package/resources/small-molecule/library-screen.mjs +125 -0
- package/resources/small-molecule/library-screen.mjs.map +1 -0
- package/resources/small-molecule/small-molecule.d.mts +17 -0
- package/resources/small-molecule/small-molecule.d.mts.map +1 -0
- package/resources/small-molecule/small-molecule.d.ts +17 -0
- package/resources/small-molecule/small-molecule.d.ts.map +1 -0
- package/resources/small-molecule/small-molecule.js +24 -0
- package/resources/small-molecule/small-molecule.js.map +1 -0
- package/resources/small-molecule/small-molecule.mjs +19 -0
- package/resources/small-molecule/small-molecule.mjs.map +1 -0
- package/resources/small-molecule.d.mts +2 -0
- package/resources/small-molecule.d.mts.map +1 -0
- package/resources/small-molecule.d.ts +2 -0
- package/resources/small-molecule.d.ts.map +1 -0
- package/resources/small-molecule.js +6 -0
- package/resources/small-molecule.js.map +1 -0
- package/resources/small-molecule.mjs +3 -0
- package/resources/small-molecule.mjs.map +1 -0
- package/resources.d.mts +2 -0
- package/resources.d.mts.map +1 -0
- package/resources.d.ts +2 -0
- package/resources.d.ts.map +1 -0
- package/resources.js +5 -0
- package/resources.js.map +1 -0
- package/resources.mjs +2 -0
- package/resources.mjs.map +1 -0
- package/src/api-promise.ts +2 -0
- package/src/client.ts +833 -0
- package/src/core/README.md +3 -0
- package/src/core/api-promise.ts +92 -0
- package/src/core/error.ts +130 -0
- package/src/core/pagination.ts +255 -0
- package/src/core/resource.ts +11 -0
- package/src/core/uploads.ts +2 -0
- package/src/error.ts +2 -0
- package/src/index.ts +23 -0
- package/src/internal/README.md +3 -0
- package/src/internal/builtin-types.ts +93 -0
- package/src/internal/detect-platform.ts +196 -0
- package/src/internal/errors.ts +33 -0
- package/src/internal/headers.ts +97 -0
- package/src/internal/parse.ts +56 -0
- package/src/internal/qs/LICENSE.md +13 -0
- package/src/internal/qs/README.md +3 -0
- package/src/internal/qs/formats.ts +10 -0
- package/src/internal/qs/index.ts +13 -0
- package/src/internal/qs/stringify.ts +385 -0
- package/src/internal/qs/types.ts +71 -0
- package/src/internal/qs/utils.ts +265 -0
- package/src/internal/request-options.ts +91 -0
- package/src/internal/shim-types.ts +26 -0
- package/src/internal/shims.ts +107 -0
- package/src/internal/to-file.ts +154 -0
- package/src/internal/types.ts +93 -0
- package/src/internal/uploads.ts +187 -0
- package/src/internal/utils/base64.ts +40 -0
- package/src/internal/utils/bytes.ts +32 -0
- package/src/internal/utils/env.ts +18 -0
- package/src/internal/utils/log.ts +127 -0
- package/src/internal/utils/path.ts +88 -0
- package/src/internal/utils/query.ts +7 -0
- package/src/internal/utils/sleep.ts +3 -0
- package/src/internal/utils/uuid.ts +17 -0
- package/src/internal/utils/values.ts +105 -0
- package/src/internal/utils.ts +9 -0
- package/src/lib/.keep +4 -0
- package/src/pagination.ts +2 -0
- package/src/resource.ts +2 -0
- package/src/resources/admin/admin.ts +73 -0
- package/src/resources/admin/api-keys.ts +233 -0
- package/src/resources/admin/index.ts +30 -0
- package/src/resources/admin/usage.ts +107 -0
- package/src/resources/admin/workspaces.ts +370 -0
- package/src/resources/admin.ts +3 -0
- package/src/resources/auth.ts +68 -0
- package/src/resources/cli.ts +57 -0
- package/src/resources/index.ts +8 -0
- package/src/resources/predictions/index.ts +16 -0
- package/src/resources/predictions/predictions.ts +43 -0
- package/src/resources/predictions/structure-and-binding.ts +2892 -0
- package/src/resources/predictions.ts +3 -0
- package/src/resources/protein/design.ts +7175 -0
- package/src/resources/protein/index.ts +37 -0
- package/src/resources/protein/library-screen.ts +4306 -0
- package/src/resources/protein/protein.ts +88 -0
- package/src/resources/protein.ts +3 -0
- package/src/resources/small-molecule/design.ts +4229 -0
- package/src/resources/small-molecule/index.ts +37 -0
- package/src/resources/small-molecule/library-screen.ts +4312 -0
- package/src/resources/small-molecule/small-molecule.ts +88 -0
- package/src/resources/small-molecule.ts +3 -0
- package/src/resources.ts +1 -0
- package/src/tsconfig.json +11 -0
- package/src/uploads.ts +2 -0
- package/src/version.ts +1 -0
- package/uploads.d.mts +2 -0
- package/uploads.d.mts.map +1 -0
- package/uploads.d.ts +2 -0
- package/uploads.d.ts.map +1 -0
- package/uploads.js +6 -0
- package/uploads.js.map +1 -0
- package/uploads.mjs +2 -0
- package/uploads.mjs.map +1 -0
- package/version.d.mts +2 -0
- package/version.d.mts.map +1 -0
- package/version.d.ts +2 -0
- package/version.d.ts.map +1 -0
- package/version.js +5 -0
- package/version.js.map +1 -0
- package/version.mjs +2 -0
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import { APIResource } from "../../core/resource.js";
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import { APIPromise } from "../../core/api-promise.js";
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import { CursorPage, type CursorPageParams, PagePromise } from "../../core/pagination.js";
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import { RequestOptions } from "../../internal/request-options.js";
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/**
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* Screen an existing library of proteins against a target structure. Results are scored by binding confidence (likelihood of protein-protein interaction) and structure confidence.
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*/
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export declare class LibraryScreen extends APIResource {
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/**
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* Retrieve a library screen by ID, including progress and status
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*
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* @example
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* ```ts
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* const libraryScreen =
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* await client.protein.libraryScreen.retrieve('id');
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* ```
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*/
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retrieve(id: string, query?: LibraryScreenRetrieveParams | null | undefined, options?: RequestOptions): APIPromise<LibraryScreenRetrieveResponse>;
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/**
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* List protein library screens, optionally filtered by workspace
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*
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* @example
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* ```ts
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* // Automatically fetches more pages as needed.
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* for await (const libraryScreenListResponse of client.protein.libraryScreen.list()) {
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* // ...
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* }
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* ```
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*/
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list(query?: LibraryScreenListParams | null | undefined, options?: RequestOptions): PagePromise<LibraryScreenListResponsesCursorPage, LibraryScreenListResponse>;
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/**
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* Permanently delete the input, output, and result data associated with this
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* library screen. The library screen record itself is retained with a
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* `data_deleted_at` timestamp. This action is irreversible.
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*
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* @example
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* ```ts
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* const response =
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* await client.protein.libraryScreen.deleteData('id');
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* ```
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*/
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deleteData(id: string, options?: RequestOptions): APIPromise<LibraryScreenDeleteDataResponse>;
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/**
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* Estimate the cost of a protein library screen without creating any resource or
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* consuming GPU.
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*
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* @example
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* ```ts
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* const response =
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* await client.protein.libraryScreen.estimateCost({
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* proteins: [
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* {
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* entities: [
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* {
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* chain_ids: ['string'],
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* type: 'protein',
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* value: 'value',
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* },
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* ],
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* },
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* ],
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* target: {
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* chain_selection: {
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* A: {
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* chain_type: 'polymer',
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* crop_residues: [
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* 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12,
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* ],
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* },
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* },
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* structure: {
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* type: 'url',
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* url: 'https://example.com',
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* },
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* type: 'structure_template',
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* },
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* });
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* ```
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*/
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estimateCost(body: LibraryScreenEstimateCostParams, options?: RequestOptions): APIPromise<LibraryScreenEstimateCostResponse>;
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/**
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* Retrieve paginated results from a protein library screen
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*
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* @example
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* ```ts
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* // Automatically fetches more pages as needed.
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* for await (const libraryScreenListResultsResponse of client.protein.libraryScreen.listResults(
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* 'id',
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* )) {
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* // ...
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* }
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* ```
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*/
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listResults(id: string, query?: LibraryScreenListResultsParams | null | undefined, options?: RequestOptions): PagePromise<LibraryScreenListResultsResponsesCursorPage, LibraryScreenListResultsResponse>;
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/**
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* Screen a set of protein candidates against a target
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*
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* @example
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* ```ts
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* const response = await client.protein.libraryScreen.start({
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* proteins: [
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* {
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* entities: [
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* {
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* chain_ids: ['string'],
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* type: 'protein',
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* value: 'value',
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* },
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* ],
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* },
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* ],
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* target: {
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* chain_selection: {
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* A: {
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* chain_type: 'polymer',
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* crop_residues: [
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* 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12,
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* ],
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* },
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* },
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* structure: { type: 'url', url: 'https://example.com' },
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* type: 'structure_template',
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* },
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* });
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* ```
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*/
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start(body: LibraryScreenStartParams, options?: RequestOptions): APIPromise<LibraryScreenStartResponse>;
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/**
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* Stop an in-progress protein library screen early
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*
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* @example
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* ```ts
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* const response = await client.protein.libraryScreen.stop(
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* 'id',
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* );
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* ```
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*/
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stop(id: string, options?: RequestOptions): APIPromise<LibraryScreenStopResponse>;
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}
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export type LibraryScreenListResponsesCursorPage = CursorPage<LibraryScreenListResponse>;
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export type LibraryScreenListResultsResponsesCursorPage = CursorPage<LibraryScreenListResultsResponse>;
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/**
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* A protein library screening engine run
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*/
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export interface LibraryScreenRetrieveResponse {
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/**
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* Unique ProteinLibraryScreen identifier
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*/
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id: string;
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completed_at: string | null;
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created_at: string;
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/**
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* When the input, output, and result data was permanently deleted. Null if data
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* has not been deleted.
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*/
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data_deleted_at: string | null;
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/**
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* Engine used for protein library screen
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*/
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engine: 'boltz-protein-screen';
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/**
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* Engine version used for protein library screen
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*/
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engine_version: string;
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error: LibraryScreenRetrieveResponse.Error | null;
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/**
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* Pipeline input (null if data deleted)
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*/
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input: LibraryScreenRetrieveResponse.Input | null;
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/**
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* Whether this resource was created with a live API key.
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*/
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livemode: boolean;
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progress: LibraryScreenRetrieveResponse.Progress | null;
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started_at: string | null;
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status: 'pending' | 'running' | 'succeeded' | 'failed' | 'stopped';
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stopped_at: string | null;
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/**
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* Workspace ID
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*/
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workspace_id: string;
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/**
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* Client-provided idempotency key
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*/
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idempotency_key?: string;
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}
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export declare namespace LibraryScreenRetrieveResponse {
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interface Error {
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/**
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* Machine-readable error code
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*/
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code: string;
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/**
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* Human-readable error message
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*/
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message: string;
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/**
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* Additional field-level error details keyed by input path, when available.
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*/
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details?: unknown;
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}
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/**
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* Pipeline input (null if data deleted)
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*/
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interface Input {
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proteins: Input.Proteins;
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/**
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* Target specification (structure template or template-free)
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*/
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target: Input.StructureTemplateTargetResponse | Input.NoTemplateTargetResponse;
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}
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namespace Input {
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interface Proteins {
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/**
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* URL to download the file
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*/
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url: string;
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/**
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* When the presigned URL expires
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*/
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url_expires_at: string;
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}
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/**
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* Target defined by an uploaded 3D structure (CIF or PDB file). Only chains
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* included in chain_selection are used.
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*/
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interface StructureTemplateTargetResponse {
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/**
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* Chains selected from the uploaded structure, keyed by chain ID. Only chains
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* listed here are included in the engine run — any chains omitted from this
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* mapping are ignored. Each value defines which residues to keep, which are
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* epitope residues, and which are flexible.
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*/
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chain_selection: {
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[key: string]: StructureTemplateTargetResponse.StructureTemplateTargetPolymerChainSpec | StructureTemplateTargetResponse.StructureTemplateTargetLigandChainSpec;
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};
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structure: StructureTemplateTargetResponse.Structure;
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type: 'structure_template';
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}
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namespace StructureTemplateTargetResponse {
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/**
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* Per-chain specification for a polymer (protein/RNA/DNA) chain in a structure
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* template target.
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*/
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interface StructureTemplateTargetPolymerChainSpec {
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chain_type: 'polymer';
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/**
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+
* 0-indexed residue indices to retain from this chain, or 'all' to keep all
|
|
249
|
+
* residues. Residues not listed are excluded from the engine run.
|
|
250
|
+
*/
|
|
251
|
+
crop_residues: Array<number> | 'all';
|
|
252
|
+
/**
|
|
253
|
+
* 0-indexed residue indices where binder contact is desired (the epitope). All
|
|
254
|
+
* indices must be present in crop_residues.
|
|
255
|
+
*/
|
|
256
|
+
epitope_residues?: Array<number>;
|
|
257
|
+
/**
|
|
258
|
+
* 0-indexed residue indices allowed to move during design (e.g. flexible loop
|
|
259
|
+
* regions). All indices must be present in crop_residues.
|
|
260
|
+
*/
|
|
261
|
+
flexible_residues?: Array<number>;
|
|
262
|
+
}
|
|
263
|
+
/**
|
|
264
|
+
* Per-chain specification for a ligand chain in a structure template target. The
|
|
265
|
+
* full ligand is always included.
|
|
266
|
+
*/
|
|
267
|
+
interface StructureTemplateTargetLigandChainSpec {
|
|
268
|
+
chain_type: 'ligand';
|
|
269
|
+
}
|
|
270
|
+
interface Structure {
|
|
271
|
+
/**
|
|
272
|
+
* URL to download the file
|
|
273
|
+
*/
|
|
274
|
+
url: string;
|
|
275
|
+
/**
|
|
276
|
+
* When the presigned URL expires
|
|
277
|
+
*/
|
|
278
|
+
url_expires_at: string;
|
|
279
|
+
}
|
|
280
|
+
}
|
|
281
|
+
/**
|
|
282
|
+
* Target defined by sequences only, without a 3D structure template
|
|
283
|
+
*/
|
|
284
|
+
interface NoTemplateTargetResponse {
|
|
285
|
+
/**
|
|
286
|
+
* Entities (proteins, RNA, DNA, ligands) defining the target complex.
|
|
287
|
+
*/
|
|
288
|
+
entities: Array<NoTemplateTargetResponse.ProteinEntityResponse | NoTemplateTargetResponse.RnaEntityResponse | NoTemplateTargetResponse.DnaEntityResponse | NoTemplateTargetResponse.LigandCcdEntityResponse | NoTemplateTargetResponse.LigandSmilesEntityResponse>;
|
|
289
|
+
type: 'no_template';
|
|
290
|
+
/**
|
|
291
|
+
* Covalent bond constraints between atoms in the target complex. Atom-level ligand
|
|
292
|
+
* references currently support ligand_ccd only; ligand_smiles is unsupported.
|
|
293
|
+
*/
|
|
294
|
+
bonds?: Array<NoTemplateTargetResponse.Bond>;
|
|
295
|
+
/**
|
|
296
|
+
* Structural constraints (pocket and contact). Atom-level ligand references
|
|
297
|
+
* currently support ligand_ccd only; ligand_smiles is unsupported.
|
|
298
|
+
*/
|
|
299
|
+
constraints?: Array<NoTemplateTargetResponse.PocketConstraintResponse | NoTemplateTargetResponse.ContactConstraintResponse>;
|
|
300
|
+
/**
|
|
301
|
+
* Chain IDs of ligand entities that are part of the binding epitope. Ligands are
|
|
302
|
+
* marked as epitope in full (no residue-level selection).
|
|
303
|
+
*/
|
|
304
|
+
epitope_ligand_chains?: Array<string>;
|
|
305
|
+
/**
|
|
306
|
+
* Polymer chain residues where binder contact is desired (the epitope). Each key
|
|
307
|
+
* is a chain ID of a polymer entity, each value is an array of 0-indexed residue
|
|
308
|
+
* indices.
|
|
309
|
+
*/
|
|
310
|
+
epitope_residues?: {
|
|
311
|
+
[key: string]: Array<number>;
|
|
312
|
+
};
|
|
313
|
+
}
|
|
314
|
+
namespace NoTemplateTargetResponse {
|
|
315
|
+
interface ProteinEntityResponse {
|
|
316
|
+
/**
|
|
317
|
+
* Chain IDs for this entity
|
|
318
|
+
*/
|
|
319
|
+
chain_ids: Array<string>;
|
|
320
|
+
type: 'protein';
|
|
321
|
+
/**
|
|
322
|
+
* Amino acid sequence (one-letter codes)
|
|
323
|
+
*/
|
|
324
|
+
value: string;
|
|
325
|
+
/**
|
|
326
|
+
* Whether the sequence is cyclic
|
|
327
|
+
*/
|
|
328
|
+
cyclic?: boolean;
|
|
329
|
+
/**
|
|
330
|
+
* Post-translational modifications. Optional; defaults to an empty list when
|
|
331
|
+
* omitted.
|
|
332
|
+
*/
|
|
333
|
+
modifications?: Array<ProteinEntityResponse.CcdModificationResponse | ProteinEntityResponse.SmilesModificationResponse>;
|
|
334
|
+
}
|
|
335
|
+
namespace ProteinEntityResponse {
|
|
336
|
+
interface CcdModificationResponse {
|
|
337
|
+
/**
|
|
338
|
+
* 0-based index of the residue to modify
|
|
339
|
+
*/
|
|
340
|
+
residue_index: number;
|
|
341
|
+
type: 'ccd';
|
|
342
|
+
/**
|
|
343
|
+
* CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for
|
|
344
|
+
* phosphoserine)
|
|
345
|
+
*/
|
|
346
|
+
value: string;
|
|
347
|
+
}
|
|
348
|
+
interface SmilesModificationResponse {
|
|
349
|
+
/**
|
|
350
|
+
* 0-based index of the residue to modify
|
|
351
|
+
*/
|
|
352
|
+
residue_index: number;
|
|
353
|
+
type: 'smiles';
|
|
354
|
+
/**
|
|
355
|
+
* SMILES string for the modification
|
|
356
|
+
*/
|
|
357
|
+
value: string;
|
|
358
|
+
}
|
|
359
|
+
}
|
|
360
|
+
interface RnaEntityResponse {
|
|
361
|
+
/**
|
|
362
|
+
* Chain IDs for this entity
|
|
363
|
+
*/
|
|
364
|
+
chain_ids: Array<string>;
|
|
365
|
+
type: 'rna';
|
|
366
|
+
/**
|
|
367
|
+
* RNA nucleotide sequence (A, C, G, U, N)
|
|
368
|
+
*/
|
|
369
|
+
value: string;
|
|
370
|
+
/**
|
|
371
|
+
* Whether the sequence is cyclic
|
|
372
|
+
*/
|
|
373
|
+
cyclic?: boolean;
|
|
374
|
+
/**
|
|
375
|
+
* Chemical modifications. Optional; defaults to an empty list when omitted.
|
|
376
|
+
*/
|
|
377
|
+
modifications?: Array<RnaEntityResponse.CcdModificationResponse | RnaEntityResponse.SmilesModificationResponse>;
|
|
378
|
+
}
|
|
379
|
+
namespace RnaEntityResponse {
|
|
380
|
+
interface CcdModificationResponse {
|
|
381
|
+
/**
|
|
382
|
+
* 0-based index of the residue to modify
|
|
383
|
+
*/
|
|
384
|
+
residue_index: number;
|
|
385
|
+
type: 'ccd';
|
|
386
|
+
/**
|
|
387
|
+
* CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for
|
|
388
|
+
* phosphoserine)
|
|
389
|
+
*/
|
|
390
|
+
value: string;
|
|
391
|
+
}
|
|
392
|
+
interface SmilesModificationResponse {
|
|
393
|
+
/**
|
|
394
|
+
* 0-based index of the residue to modify
|
|
395
|
+
*/
|
|
396
|
+
residue_index: number;
|
|
397
|
+
type: 'smiles';
|
|
398
|
+
/**
|
|
399
|
+
* SMILES string for the modification
|
|
400
|
+
*/
|
|
401
|
+
value: string;
|
|
402
|
+
}
|
|
403
|
+
}
|
|
404
|
+
interface DnaEntityResponse {
|
|
405
|
+
/**
|
|
406
|
+
* Chain IDs for this entity
|
|
407
|
+
*/
|
|
408
|
+
chain_ids: Array<string>;
|
|
409
|
+
type: 'dna';
|
|
410
|
+
/**
|
|
411
|
+
* DNA nucleotide sequence (A, C, G, T, N)
|
|
412
|
+
*/
|
|
413
|
+
value: string;
|
|
414
|
+
/**
|
|
415
|
+
* Whether the sequence is cyclic
|
|
416
|
+
*/
|
|
417
|
+
cyclic?: boolean;
|
|
418
|
+
/**
|
|
419
|
+
* Chemical modifications. Optional; defaults to an empty list when omitted.
|
|
420
|
+
*/
|
|
421
|
+
modifications?: Array<DnaEntityResponse.CcdModificationResponse | DnaEntityResponse.SmilesModificationResponse>;
|
|
422
|
+
}
|
|
423
|
+
namespace DnaEntityResponse {
|
|
424
|
+
interface CcdModificationResponse {
|
|
425
|
+
/**
|
|
426
|
+
* 0-based index of the residue to modify
|
|
427
|
+
*/
|
|
428
|
+
residue_index: number;
|
|
429
|
+
type: 'ccd';
|
|
430
|
+
/**
|
|
431
|
+
* CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for
|
|
432
|
+
* phosphoserine)
|
|
433
|
+
*/
|
|
434
|
+
value: string;
|
|
435
|
+
}
|
|
436
|
+
interface SmilesModificationResponse {
|
|
437
|
+
/**
|
|
438
|
+
* 0-based index of the residue to modify
|
|
439
|
+
*/
|
|
440
|
+
residue_index: number;
|
|
441
|
+
type: 'smiles';
|
|
442
|
+
/**
|
|
443
|
+
* SMILES string for the modification
|
|
444
|
+
*/
|
|
445
|
+
value: string;
|
|
446
|
+
}
|
|
447
|
+
}
|
|
448
|
+
interface LigandCcdEntityResponse {
|
|
449
|
+
/**
|
|
450
|
+
* Chain IDs for this ligand
|
|
451
|
+
*/
|
|
452
|
+
chain_ids: Array<string>;
|
|
453
|
+
type: 'ligand_ccd';
|
|
454
|
+
/**
|
|
455
|
+
* CCD code (e.g., ATP, ADP)
|
|
456
|
+
*/
|
|
457
|
+
value: string;
|
|
458
|
+
}
|
|
459
|
+
interface LigandSmilesEntityResponse {
|
|
460
|
+
/**
|
|
461
|
+
* Chain IDs for this ligand
|
|
462
|
+
*/
|
|
463
|
+
chain_ids: Array<string>;
|
|
464
|
+
type: 'ligand_smiles';
|
|
465
|
+
/**
|
|
466
|
+
* SMILES string representing the ligand
|
|
467
|
+
*/
|
|
468
|
+
value: string;
|
|
469
|
+
}
|
|
470
|
+
/**
|
|
471
|
+
* Bond between two atoms. Atom-level ligand references currently support
|
|
472
|
+
* ligand_ccd entities only; ligand_smiles is unsupported.
|
|
473
|
+
*/
|
|
474
|
+
interface Bond {
|
|
475
|
+
/**
|
|
476
|
+
* Ligand atom reference. Atom-level ligand references currently support ligand_ccd
|
|
477
|
+
* entities only; ligand_smiles is unsupported.
|
|
478
|
+
*/
|
|
479
|
+
atom1: Bond.LigandAtomResponse | Bond.PolymerAtomResponse;
|
|
480
|
+
/**
|
|
481
|
+
* Ligand atom reference. Atom-level ligand references currently support ligand_ccd
|
|
482
|
+
* entities only; ligand_smiles is unsupported.
|
|
483
|
+
*/
|
|
484
|
+
atom2: Bond.LigandAtomResponse | Bond.PolymerAtomResponse;
|
|
485
|
+
}
|
|
486
|
+
namespace Bond {
|
|
487
|
+
/**
|
|
488
|
+
* Ligand atom reference. Atom-level ligand references currently support ligand_ccd
|
|
489
|
+
* entities only; ligand_smiles is unsupported.
|
|
490
|
+
*/
|
|
491
|
+
interface LigandAtomResponse {
|
|
492
|
+
/**
|
|
493
|
+
* Standardized atom name (verifiable in CIF file on RCSB). Atom-level references
|
|
494
|
+
* to ligand_smiles entities are currently unsupported; use ligand_ccd instead.
|
|
495
|
+
*/
|
|
496
|
+
atom_name: string;
|
|
497
|
+
/**
|
|
498
|
+
* Chain ID containing the atom
|
|
499
|
+
*/
|
|
500
|
+
chain_id: string;
|
|
501
|
+
type: 'ligand_atom';
|
|
502
|
+
}
|
|
503
|
+
interface PolymerAtomResponse {
|
|
504
|
+
/**
|
|
505
|
+
* Standardized atom name (verifiable in CIF file on RCSB)
|
|
506
|
+
*/
|
|
507
|
+
atom_name: string;
|
|
508
|
+
/**
|
|
509
|
+
* Chain ID containing the atom
|
|
510
|
+
*/
|
|
511
|
+
chain_id: string;
|
|
512
|
+
/**
|
|
513
|
+
* 0-based residue index
|
|
514
|
+
*/
|
|
515
|
+
residue_index: number;
|
|
516
|
+
type: 'polymer_atom';
|
|
517
|
+
}
|
|
518
|
+
/**
|
|
519
|
+
* Ligand atom reference. Atom-level ligand references currently support ligand_ccd
|
|
520
|
+
* entities only; ligand_smiles is unsupported.
|
|
521
|
+
*/
|
|
522
|
+
interface LigandAtomResponse {
|
|
523
|
+
/**
|
|
524
|
+
* Standardized atom name (verifiable in CIF file on RCSB). Atom-level references
|
|
525
|
+
* to ligand_smiles entities are currently unsupported; use ligand_ccd instead.
|
|
526
|
+
*/
|
|
527
|
+
atom_name: string;
|
|
528
|
+
/**
|
|
529
|
+
* Chain ID containing the atom
|
|
530
|
+
*/
|
|
531
|
+
chain_id: string;
|
|
532
|
+
type: 'ligand_atom';
|
|
533
|
+
}
|
|
534
|
+
interface PolymerAtomResponse {
|
|
535
|
+
/**
|
|
536
|
+
* Standardized atom name (verifiable in CIF file on RCSB)
|
|
537
|
+
*/
|
|
538
|
+
atom_name: string;
|
|
539
|
+
/**
|
|
540
|
+
* Chain ID containing the atom
|
|
541
|
+
*/
|
|
542
|
+
chain_id: string;
|
|
543
|
+
/**
|
|
544
|
+
* 0-based residue index
|
|
545
|
+
*/
|
|
546
|
+
residue_index: number;
|
|
547
|
+
type: 'polymer_atom';
|
|
548
|
+
}
|
|
549
|
+
}
|
|
550
|
+
/**
|
|
551
|
+
* Constrains the binder to interact with specific pocket residues on the target.
|
|
552
|
+
*/
|
|
553
|
+
interface PocketConstraintResponse {
|
|
554
|
+
/**
|
|
555
|
+
* Chain ID of the binder molecule
|
|
556
|
+
*/
|
|
557
|
+
binder_chain_id: string;
|
|
558
|
+
/**
|
|
559
|
+
* Binding pocket residues keyed by chain ID. Each key is a chain ID (e.g. "A") and
|
|
560
|
+
* the value is an array of 0-indexed residue indices that define the pocket on
|
|
561
|
+
* that chain.
|
|
562
|
+
*/
|
|
563
|
+
contact_residues: {
|
|
564
|
+
[key: string]: Array<number>;
|
|
565
|
+
};
|
|
566
|
+
/**
|
|
567
|
+
* Maximum allowed distance in Angstroms between binder and pocket residues.
|
|
568
|
+
* Typical range: 4-8 A.
|
|
569
|
+
*/
|
|
570
|
+
max_distance_angstrom: number;
|
|
571
|
+
type: 'pocket';
|
|
572
|
+
/**
|
|
573
|
+
* Whether to force the constraint
|
|
574
|
+
*/
|
|
575
|
+
force?: boolean;
|
|
576
|
+
}
|
|
577
|
+
/**
|
|
578
|
+
* Contact constraint between two tokens. Atom-level ligand references currently
|
|
579
|
+
* support ligand_ccd entities only; ligand_smiles is unsupported.
|
|
580
|
+
*/
|
|
581
|
+
interface ContactConstraintResponse {
|
|
582
|
+
/**
|
|
583
|
+
* Maximum distance in Angstroms
|
|
584
|
+
*/
|
|
585
|
+
max_distance_angstrom: number;
|
|
586
|
+
/**
|
|
587
|
+
* Ligand contact token. Atom-level ligand references currently support ligand_ccd
|
|
588
|
+
* entities only; ligand_smiles is unsupported.
|
|
589
|
+
*/
|
|
590
|
+
token1: ContactConstraintResponse.PolymerContactTokenResponse | ContactConstraintResponse.LigandContactTokenResponse;
|
|
591
|
+
/**
|
|
592
|
+
* Ligand contact token. Atom-level ligand references currently support ligand_ccd
|
|
593
|
+
* entities only; ligand_smiles is unsupported.
|
|
594
|
+
*/
|
|
595
|
+
token2: ContactConstraintResponse.PolymerContactTokenResponse | ContactConstraintResponse.LigandContactTokenResponse;
|
|
596
|
+
type: 'contact';
|
|
597
|
+
/**
|
|
598
|
+
* Whether to force the constraint
|
|
599
|
+
*/
|
|
600
|
+
force?: boolean;
|
|
601
|
+
}
|
|
602
|
+
namespace ContactConstraintResponse {
|
|
603
|
+
interface PolymerContactTokenResponse {
|
|
604
|
+
/**
|
|
605
|
+
* Chain ID
|
|
606
|
+
*/
|
|
607
|
+
chain_id: string;
|
|
608
|
+
/**
|
|
609
|
+
* 0-based residue index
|
|
610
|
+
*/
|
|
611
|
+
residue_index: number;
|
|
612
|
+
type: 'polymer_contact';
|
|
613
|
+
}
|
|
614
|
+
/**
|
|
615
|
+
* Ligand contact token. Atom-level ligand references currently support ligand_ccd
|
|
616
|
+
* entities only; ligand_smiles is unsupported.
|
|
617
|
+
*/
|
|
618
|
+
interface LigandContactTokenResponse {
|
|
619
|
+
/**
|
|
620
|
+
* Atom name. Atom-level references to ligand_smiles entities are currently
|
|
621
|
+
* unsupported; use ligand_ccd instead.
|
|
622
|
+
*/
|
|
623
|
+
atom_name: string;
|
|
624
|
+
/**
|
|
625
|
+
* Chain ID
|
|
626
|
+
*/
|
|
627
|
+
chain_id: string;
|
|
628
|
+
type: 'ligand_contact';
|
|
629
|
+
}
|
|
630
|
+
interface PolymerContactTokenResponse {
|
|
631
|
+
/**
|
|
632
|
+
* Chain ID
|
|
633
|
+
*/
|
|
634
|
+
chain_id: string;
|
|
635
|
+
/**
|
|
636
|
+
* 0-based residue index
|
|
637
|
+
*/
|
|
638
|
+
residue_index: number;
|
|
639
|
+
type: 'polymer_contact';
|
|
640
|
+
}
|
|
641
|
+
/**
|
|
642
|
+
* Ligand contact token. Atom-level ligand references currently support ligand_ccd
|
|
643
|
+
* entities only; ligand_smiles is unsupported.
|
|
644
|
+
*/
|
|
645
|
+
interface LigandContactTokenResponse {
|
|
646
|
+
/**
|
|
647
|
+
* Atom name. Atom-level references to ligand_smiles entities are currently
|
|
648
|
+
* unsupported; use ligand_ccd instead.
|
|
649
|
+
*/
|
|
650
|
+
atom_name: string;
|
|
651
|
+
/**
|
|
652
|
+
* Chain ID
|
|
653
|
+
*/
|
|
654
|
+
chain_id: string;
|
|
655
|
+
type: 'ligand_contact';
|
|
656
|
+
}
|
|
657
|
+
}
|
|
658
|
+
}
|
|
659
|
+
}
|
|
660
|
+
interface Progress {
|
|
661
|
+
/**
|
|
662
|
+
* Number of accepted proteins that reached terminal failure during screening.
|
|
663
|
+
*/
|
|
664
|
+
num_proteins_failed: number;
|
|
665
|
+
/**
|
|
666
|
+
* Number of accepted proteins that produced usable screening results.
|
|
667
|
+
*/
|
|
668
|
+
num_proteins_screened: number;
|
|
669
|
+
/**
|
|
670
|
+
* Total number of proteins accepted into the screening run.
|
|
671
|
+
*/
|
|
672
|
+
total_proteins_to_screen: number;
|
|
673
|
+
/**
|
|
674
|
+
* ID of the latest result
|
|
675
|
+
*/
|
|
676
|
+
latest_result_id?: string;
|
|
677
|
+
}
|
|
678
|
+
}
|
|
679
|
+
/**
|
|
680
|
+
* Summary of a protein library screening engine run (excludes input)
|
|
681
|
+
*/
|
|
682
|
+
export interface LibraryScreenListResponse {
|
|
683
|
+
/**
|
|
684
|
+
* Unique ProteinLibraryScreenSummary identifier
|
|
685
|
+
*/
|
|
686
|
+
id: string;
|
|
687
|
+
completed_at: string | null;
|
|
688
|
+
created_at: string;
|
|
689
|
+
/**
|
|
690
|
+
* When the input, output, and result data was permanently deleted. Null if data
|
|
691
|
+
* has not been deleted.
|
|
692
|
+
*/
|
|
693
|
+
data_deleted_at: string | null;
|
|
694
|
+
/**
|
|
695
|
+
* Engine used for protein library screen
|
|
696
|
+
*/
|
|
697
|
+
engine: 'boltz-protein-screen';
|
|
698
|
+
/**
|
|
699
|
+
* Engine version used for protein library screen
|
|
700
|
+
*/
|
|
701
|
+
engine_version: string;
|
|
702
|
+
error: LibraryScreenListResponse.Error | null;
|
|
703
|
+
/**
|
|
704
|
+
* Whether this resource was created with a live API key.
|
|
705
|
+
*/
|
|
706
|
+
livemode: boolean;
|
|
707
|
+
progress: LibraryScreenListResponse.Progress | null;
|
|
708
|
+
started_at: string | null;
|
|
709
|
+
status: 'pending' | 'running' | 'succeeded' | 'failed' | 'stopped';
|
|
710
|
+
stopped_at: string | null;
|
|
711
|
+
/**
|
|
712
|
+
* Workspace ID
|
|
713
|
+
*/
|
|
714
|
+
workspace_id: string;
|
|
715
|
+
/**
|
|
716
|
+
* Client-provided idempotency key
|
|
717
|
+
*/
|
|
718
|
+
idempotency_key?: string;
|
|
719
|
+
}
|
|
720
|
+
export declare namespace LibraryScreenListResponse {
|
|
721
|
+
interface Error {
|
|
722
|
+
/**
|
|
723
|
+
* Machine-readable error code
|
|
724
|
+
*/
|
|
725
|
+
code: string;
|
|
726
|
+
/**
|
|
727
|
+
* Human-readable error message
|
|
728
|
+
*/
|
|
729
|
+
message: string;
|
|
730
|
+
/**
|
|
731
|
+
* Additional field-level error details keyed by input path, when available.
|
|
732
|
+
*/
|
|
733
|
+
details?: unknown;
|
|
734
|
+
}
|
|
735
|
+
interface Progress {
|
|
736
|
+
/**
|
|
737
|
+
* Number of accepted proteins that reached terminal failure during screening.
|
|
738
|
+
*/
|
|
739
|
+
num_proteins_failed: number;
|
|
740
|
+
/**
|
|
741
|
+
* Number of accepted proteins that produced usable screening results.
|
|
742
|
+
*/
|
|
743
|
+
num_proteins_screened: number;
|
|
744
|
+
/**
|
|
745
|
+
* Total number of proteins accepted into the screening run.
|
|
746
|
+
*/
|
|
747
|
+
total_proteins_to_screen: number;
|
|
748
|
+
/**
|
|
749
|
+
* ID of the latest result
|
|
750
|
+
*/
|
|
751
|
+
latest_result_id?: string;
|
|
752
|
+
}
|
|
753
|
+
}
|
|
754
|
+
export interface LibraryScreenDeleteDataResponse {
|
|
755
|
+
/**
|
|
756
|
+
* ID of the resource whose data was deleted
|
|
757
|
+
*/
|
|
758
|
+
id: string;
|
|
759
|
+
data_deleted: true;
|
|
760
|
+
/**
|
|
761
|
+
* When the data was deleted
|
|
762
|
+
*/
|
|
763
|
+
data_deleted_at: string;
|
|
764
|
+
}
|
|
765
|
+
/**
|
|
766
|
+
* Estimate response with monetary values encoded as decimal strings to preserve
|
|
767
|
+
* precision.
|
|
768
|
+
*/
|
|
769
|
+
export interface LibraryScreenEstimateCostResponse {
|
|
770
|
+
/**
|
|
771
|
+
* Cost breakdown for the billed application.
|
|
772
|
+
*/
|
|
773
|
+
breakdown: LibraryScreenEstimateCostResponse.Breakdown;
|
|
774
|
+
disclaimer: string;
|
|
775
|
+
/**
|
|
776
|
+
* Estimated total cost as a decimal string
|
|
777
|
+
*/
|
|
778
|
+
estimated_cost_usd: string;
|
|
779
|
+
}
|
|
780
|
+
export declare namespace LibraryScreenEstimateCostResponse {
|
|
781
|
+
/**
|
|
782
|
+
* Cost breakdown for the billed application.
|
|
783
|
+
*/
|
|
784
|
+
interface Breakdown {
|
|
785
|
+
application: 'structure_and_binding' | 'small_molecule_design' | 'small_molecule_library_screen' | 'protein_design' | 'protein_library_screen' | 'adme';
|
|
786
|
+
/**
|
|
787
|
+
* Estimated cost per displayed unit as a decimal string, rounded up to 4 decimal
|
|
788
|
+
* places. This may include token-size multipliers or generation overhead;
|
|
789
|
+
* estimated_cost_usd is the authoritative total.
|
|
790
|
+
*/
|
|
791
|
+
cost_per_unit_usd: string;
|
|
792
|
+
/**
|
|
793
|
+
* Number of units shown for the estimate. For structure-and-binding, this is the
|
|
794
|
+
* requested number of samples. For protein and small-molecule design/screen
|
|
795
|
+
* endpoints, this is the requested number of proteins or molecules.
|
|
796
|
+
*/
|
|
797
|
+
num_units: number;
|
|
798
|
+
}
|
|
799
|
+
}
|
|
800
|
+
/**
|
|
801
|
+
* Result for a single screened protein
|
|
802
|
+
*/
|
|
803
|
+
export interface LibraryScreenListResultsResponse {
|
|
804
|
+
/**
|
|
805
|
+
* Unique result ID
|
|
806
|
+
*/
|
|
807
|
+
id: string;
|
|
808
|
+
artifacts: LibraryScreenListResultsResponse.Artifacts;
|
|
809
|
+
created_at: string;
|
|
810
|
+
/**
|
|
811
|
+
* Entities of the screened complex. Includes both screened and fixed entities from
|
|
812
|
+
* the input.
|
|
813
|
+
*/
|
|
814
|
+
entities: Array<LibraryScreenListResultsResponse.ProteinEntity | LibraryScreenListResultsResponse.RnaEntity | LibraryScreenListResultsResponse.DnaEntity | LibraryScreenListResultsResponse.LigandCcdEntity | LibraryScreenListResultsResponse.LigandSmilesEntity>;
|
|
815
|
+
/**
|
|
816
|
+
* Structural and binding quality metrics for a screened protein
|
|
817
|
+
*/
|
|
818
|
+
metrics: LibraryScreenListResultsResponse.Metrics;
|
|
819
|
+
/**
|
|
820
|
+
* Client-provided identifier for this protein, if provided
|
|
821
|
+
*/
|
|
822
|
+
external_id?: string;
|
|
823
|
+
/**
|
|
824
|
+
* Warnings about potential quality issues with this result.
|
|
825
|
+
*/
|
|
826
|
+
warnings?: Array<LibraryScreenListResultsResponse.Warning>;
|
|
827
|
+
}
|
|
828
|
+
export declare namespace LibraryScreenListResultsResponse {
|
|
829
|
+
interface Artifacts {
|
|
830
|
+
archive: Artifacts.Archive;
|
|
831
|
+
structure: Artifacts.Structure;
|
|
832
|
+
}
|
|
833
|
+
namespace Artifacts {
|
|
834
|
+
interface Archive {
|
|
835
|
+
/**
|
|
836
|
+
* URL to download the file
|
|
837
|
+
*/
|
|
838
|
+
url: string;
|
|
839
|
+
/**
|
|
840
|
+
* When the presigned URL expires
|
|
841
|
+
*/
|
|
842
|
+
url_expires_at: string;
|
|
843
|
+
}
|
|
844
|
+
interface Structure {
|
|
845
|
+
/**
|
|
846
|
+
* URL to download the file
|
|
847
|
+
*/
|
|
848
|
+
url: string;
|
|
849
|
+
/**
|
|
850
|
+
* When the presigned URL expires
|
|
851
|
+
*/
|
|
852
|
+
url_expires_at: string;
|
|
853
|
+
}
|
|
854
|
+
}
|
|
855
|
+
interface ProteinEntity {
|
|
856
|
+
/**
|
|
857
|
+
* Chain IDs for this entity
|
|
858
|
+
*/
|
|
859
|
+
chain_ids: Array<string>;
|
|
860
|
+
type: 'protein';
|
|
861
|
+
/**
|
|
862
|
+
* Amino acid sequence (one-letter codes)
|
|
863
|
+
*/
|
|
864
|
+
value: string;
|
|
865
|
+
/**
|
|
866
|
+
* Whether the sequence is cyclic
|
|
867
|
+
*/
|
|
868
|
+
cyclic?: boolean;
|
|
869
|
+
/**
|
|
870
|
+
* Post-translational modifications. Optional; defaults to an empty list when
|
|
871
|
+
* omitted.
|
|
872
|
+
*/
|
|
873
|
+
modifications?: Array<ProteinEntity.CcdModification | ProteinEntity.SmilesModification>;
|
|
874
|
+
}
|
|
875
|
+
namespace ProteinEntity {
|
|
876
|
+
interface CcdModification {
|
|
877
|
+
/**
|
|
878
|
+
* 0-based index of the residue to modify
|
|
879
|
+
*/
|
|
880
|
+
residue_index: number;
|
|
881
|
+
type: 'ccd';
|
|
882
|
+
/**
|
|
883
|
+
* CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for
|
|
884
|
+
* phosphoserine)
|
|
885
|
+
*/
|
|
886
|
+
value: string;
|
|
887
|
+
}
|
|
888
|
+
interface SmilesModification {
|
|
889
|
+
/**
|
|
890
|
+
* 0-based index of the residue to modify
|
|
891
|
+
*/
|
|
892
|
+
residue_index: number;
|
|
893
|
+
type: 'smiles';
|
|
894
|
+
/**
|
|
895
|
+
* SMILES string for the modification
|
|
896
|
+
*/
|
|
897
|
+
value: string;
|
|
898
|
+
}
|
|
899
|
+
}
|
|
900
|
+
interface RnaEntity {
|
|
901
|
+
/**
|
|
902
|
+
* Chain IDs for this entity
|
|
903
|
+
*/
|
|
904
|
+
chain_ids: Array<string>;
|
|
905
|
+
type: 'rna';
|
|
906
|
+
/**
|
|
907
|
+
* RNA nucleotide sequence (A, C, G, U, N)
|
|
908
|
+
*/
|
|
909
|
+
value: string;
|
|
910
|
+
/**
|
|
911
|
+
* Whether the sequence is cyclic
|
|
912
|
+
*/
|
|
913
|
+
cyclic?: boolean;
|
|
914
|
+
/**
|
|
915
|
+
* Chemical modifications. Optional; defaults to an empty list when omitted.
|
|
916
|
+
*/
|
|
917
|
+
modifications?: Array<RnaEntity.CcdModification | RnaEntity.SmilesModification>;
|
|
918
|
+
}
|
|
919
|
+
namespace RnaEntity {
|
|
920
|
+
interface CcdModification {
|
|
921
|
+
/**
|
|
922
|
+
* 0-based index of the residue to modify
|
|
923
|
+
*/
|
|
924
|
+
residue_index: number;
|
|
925
|
+
type: 'ccd';
|
|
926
|
+
/**
|
|
927
|
+
* CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for
|
|
928
|
+
* phosphoserine)
|
|
929
|
+
*/
|
|
930
|
+
value: string;
|
|
931
|
+
}
|
|
932
|
+
interface SmilesModification {
|
|
933
|
+
/**
|
|
934
|
+
* 0-based index of the residue to modify
|
|
935
|
+
*/
|
|
936
|
+
residue_index: number;
|
|
937
|
+
type: 'smiles';
|
|
938
|
+
/**
|
|
939
|
+
* SMILES string for the modification
|
|
940
|
+
*/
|
|
941
|
+
value: string;
|
|
942
|
+
}
|
|
943
|
+
}
|
|
944
|
+
interface DnaEntity {
|
|
945
|
+
/**
|
|
946
|
+
* Chain IDs for this entity
|
|
947
|
+
*/
|
|
948
|
+
chain_ids: Array<string>;
|
|
949
|
+
type: 'dna';
|
|
950
|
+
/**
|
|
951
|
+
* DNA nucleotide sequence (A, C, G, T, N)
|
|
952
|
+
*/
|
|
953
|
+
value: string;
|
|
954
|
+
/**
|
|
955
|
+
* Whether the sequence is cyclic
|
|
956
|
+
*/
|
|
957
|
+
cyclic?: boolean;
|
|
958
|
+
/**
|
|
959
|
+
* Chemical modifications. Optional; defaults to an empty list when omitted.
|
|
960
|
+
*/
|
|
961
|
+
modifications?: Array<DnaEntity.CcdModification | DnaEntity.SmilesModification>;
|
|
962
|
+
}
|
|
963
|
+
namespace DnaEntity {
|
|
964
|
+
interface CcdModification {
|
|
965
|
+
/**
|
|
966
|
+
* 0-based index of the residue to modify
|
|
967
|
+
*/
|
|
968
|
+
residue_index: number;
|
|
969
|
+
type: 'ccd';
|
|
970
|
+
/**
|
|
971
|
+
* CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for
|
|
972
|
+
* phosphoserine)
|
|
973
|
+
*/
|
|
974
|
+
value: string;
|
|
975
|
+
}
|
|
976
|
+
interface SmilesModification {
|
|
977
|
+
/**
|
|
978
|
+
* 0-based index of the residue to modify
|
|
979
|
+
*/
|
|
980
|
+
residue_index: number;
|
|
981
|
+
type: 'smiles';
|
|
982
|
+
/**
|
|
983
|
+
* SMILES string for the modification
|
|
984
|
+
*/
|
|
985
|
+
value: string;
|
|
986
|
+
}
|
|
987
|
+
}
|
|
988
|
+
interface LigandCcdEntity {
|
|
989
|
+
/**
|
|
990
|
+
* Chain IDs for this ligand
|
|
991
|
+
*/
|
|
992
|
+
chain_ids: Array<string>;
|
|
993
|
+
type: 'ligand_ccd';
|
|
994
|
+
/**
|
|
995
|
+
* CCD code (e.g., ATP, ADP)
|
|
996
|
+
*/
|
|
997
|
+
value: string;
|
|
998
|
+
}
|
|
999
|
+
interface LigandSmilesEntity {
|
|
1000
|
+
/**
|
|
1001
|
+
* Chain IDs for this ligand
|
|
1002
|
+
*/
|
|
1003
|
+
chain_ids: Array<string>;
|
|
1004
|
+
type: 'ligand_smiles';
|
|
1005
|
+
/**
|
|
1006
|
+
* SMILES string representing the ligand
|
|
1007
|
+
*/
|
|
1008
|
+
value: string;
|
|
1009
|
+
}
|
|
1010
|
+
/**
|
|
1011
|
+
* Structural and binding quality metrics for a screened protein
|
|
1012
|
+
*/
|
|
1013
|
+
interface Metrics {
|
|
1014
|
+
/**
|
|
1015
|
+
* Confidence that the protein binds the target (0-1). Primary metric for hit
|
|
1016
|
+
* discovery.
|
|
1017
|
+
*/
|
|
1018
|
+
binding_confidence: number;
|
|
1019
|
+
/**
|
|
1020
|
+
* Fraction of the sequence forming alpha helices (0-1).
|
|
1021
|
+
*/
|
|
1022
|
+
helix_fraction: number;
|
|
1023
|
+
/**
|
|
1024
|
+
* Interface predicted TM score (0-1). Confidence in the protein-protein interface.
|
|
1025
|
+
*/
|
|
1026
|
+
iptm: number;
|
|
1027
|
+
/**
|
|
1028
|
+
* Fraction of the sequence in coil/loop regions (0-1).
|
|
1029
|
+
*/
|
|
1030
|
+
loop_fraction: number;
|
|
1031
|
+
/**
|
|
1032
|
+
* Minimum predicted aligned error at the interface (Angstroms). Lower values
|
|
1033
|
+
* indicate higher confidence.
|
|
1034
|
+
*/
|
|
1035
|
+
min_interaction_pae: number;
|
|
1036
|
+
/**
|
|
1037
|
+
* Fraction of the sequence forming beta sheets (0-1).
|
|
1038
|
+
*/
|
|
1039
|
+
sheet_fraction: number;
|
|
1040
|
+
/**
|
|
1041
|
+
* Confidence in the predicted 3D structure (0-1).
|
|
1042
|
+
*/
|
|
1043
|
+
structure_confidence: number;
|
|
1044
|
+
}
|
|
1045
|
+
/**
|
|
1046
|
+
* A warning about a potential quality issue with a result
|
|
1047
|
+
*/
|
|
1048
|
+
interface Warning {
|
|
1049
|
+
/**
|
|
1050
|
+
* Machine-readable warning code (e.g. "low_confidence", "unusual_geometry")
|
|
1051
|
+
*/
|
|
1052
|
+
code: string;
|
|
1053
|
+
/**
|
|
1054
|
+
* Human-readable description of the warning
|
|
1055
|
+
*/
|
|
1056
|
+
message: string;
|
|
1057
|
+
}
|
|
1058
|
+
}
|
|
1059
|
+
/**
|
|
1060
|
+
* A protein library screening engine run
|
|
1061
|
+
*/
|
|
1062
|
+
export interface LibraryScreenStartResponse {
|
|
1063
|
+
/**
|
|
1064
|
+
* Unique ProteinLibraryScreen identifier
|
|
1065
|
+
*/
|
|
1066
|
+
id: string;
|
|
1067
|
+
completed_at: string | null;
|
|
1068
|
+
created_at: string;
|
|
1069
|
+
/**
|
|
1070
|
+
* When the input, output, and result data was permanently deleted. Null if data
|
|
1071
|
+
* has not been deleted.
|
|
1072
|
+
*/
|
|
1073
|
+
data_deleted_at: string | null;
|
|
1074
|
+
/**
|
|
1075
|
+
* Engine used for protein library screen
|
|
1076
|
+
*/
|
|
1077
|
+
engine: 'boltz-protein-screen';
|
|
1078
|
+
/**
|
|
1079
|
+
* Engine version used for protein library screen
|
|
1080
|
+
*/
|
|
1081
|
+
engine_version: string;
|
|
1082
|
+
error: LibraryScreenStartResponse.Error | null;
|
|
1083
|
+
/**
|
|
1084
|
+
* Pipeline input (null if data deleted)
|
|
1085
|
+
*/
|
|
1086
|
+
input: LibraryScreenStartResponse.Input | null;
|
|
1087
|
+
/**
|
|
1088
|
+
* Whether this resource was created with a live API key.
|
|
1089
|
+
*/
|
|
1090
|
+
livemode: boolean;
|
|
1091
|
+
progress: LibraryScreenStartResponse.Progress | null;
|
|
1092
|
+
started_at: string | null;
|
|
1093
|
+
status: 'pending' | 'running' | 'succeeded' | 'failed' | 'stopped';
|
|
1094
|
+
stopped_at: string | null;
|
|
1095
|
+
/**
|
|
1096
|
+
* Workspace ID
|
|
1097
|
+
*/
|
|
1098
|
+
workspace_id: string;
|
|
1099
|
+
/**
|
|
1100
|
+
* Client-provided idempotency key
|
|
1101
|
+
*/
|
|
1102
|
+
idempotency_key?: string;
|
|
1103
|
+
}
|
|
1104
|
+
export declare namespace LibraryScreenStartResponse {
|
|
1105
|
+
interface Error {
|
|
1106
|
+
/**
|
|
1107
|
+
* Machine-readable error code
|
|
1108
|
+
*/
|
|
1109
|
+
code: string;
|
|
1110
|
+
/**
|
|
1111
|
+
* Human-readable error message
|
|
1112
|
+
*/
|
|
1113
|
+
message: string;
|
|
1114
|
+
/**
|
|
1115
|
+
* Additional field-level error details keyed by input path, when available.
|
|
1116
|
+
*/
|
|
1117
|
+
details?: unknown;
|
|
1118
|
+
}
|
|
1119
|
+
/**
|
|
1120
|
+
* Pipeline input (null if data deleted)
|
|
1121
|
+
*/
|
|
1122
|
+
interface Input {
|
|
1123
|
+
proteins: Input.Proteins;
|
|
1124
|
+
/**
|
|
1125
|
+
* Target specification (structure template or template-free)
|
|
1126
|
+
*/
|
|
1127
|
+
target: Input.StructureTemplateTargetResponse | Input.NoTemplateTargetResponse;
|
|
1128
|
+
}
|
|
1129
|
+
namespace Input {
|
|
1130
|
+
interface Proteins {
|
|
1131
|
+
/**
|
|
1132
|
+
* URL to download the file
|
|
1133
|
+
*/
|
|
1134
|
+
url: string;
|
|
1135
|
+
/**
|
|
1136
|
+
* When the presigned URL expires
|
|
1137
|
+
*/
|
|
1138
|
+
url_expires_at: string;
|
|
1139
|
+
}
|
|
1140
|
+
/**
|
|
1141
|
+
* Target defined by an uploaded 3D structure (CIF or PDB file). Only chains
|
|
1142
|
+
* included in chain_selection are used.
|
|
1143
|
+
*/
|
|
1144
|
+
interface StructureTemplateTargetResponse {
|
|
1145
|
+
/**
|
|
1146
|
+
* Chains selected from the uploaded structure, keyed by chain ID. Only chains
|
|
1147
|
+
* listed here are included in the engine run — any chains omitted from this
|
|
1148
|
+
* mapping are ignored. Each value defines which residues to keep, which are
|
|
1149
|
+
* epitope residues, and which are flexible.
|
|
1150
|
+
*/
|
|
1151
|
+
chain_selection: {
|
|
1152
|
+
[key: string]: StructureTemplateTargetResponse.StructureTemplateTargetPolymerChainSpec | StructureTemplateTargetResponse.StructureTemplateTargetLigandChainSpec;
|
|
1153
|
+
};
|
|
1154
|
+
structure: StructureTemplateTargetResponse.Structure;
|
|
1155
|
+
type: 'structure_template';
|
|
1156
|
+
}
|
|
1157
|
+
namespace StructureTemplateTargetResponse {
|
|
1158
|
+
/**
|
|
1159
|
+
* Per-chain specification for a polymer (protein/RNA/DNA) chain in a structure
|
|
1160
|
+
* template target.
|
|
1161
|
+
*/
|
|
1162
|
+
interface StructureTemplateTargetPolymerChainSpec {
|
|
1163
|
+
chain_type: 'polymer';
|
|
1164
|
+
/**
|
|
1165
|
+
* 0-indexed residue indices to retain from this chain, or 'all' to keep all
|
|
1166
|
+
* residues. Residues not listed are excluded from the engine run.
|
|
1167
|
+
*/
|
|
1168
|
+
crop_residues: Array<number> | 'all';
|
|
1169
|
+
/**
|
|
1170
|
+
* 0-indexed residue indices where binder contact is desired (the epitope). All
|
|
1171
|
+
* indices must be present in crop_residues.
|
|
1172
|
+
*/
|
|
1173
|
+
epitope_residues?: Array<number>;
|
|
1174
|
+
/**
|
|
1175
|
+
* 0-indexed residue indices allowed to move during design (e.g. flexible loop
|
|
1176
|
+
* regions). All indices must be present in crop_residues.
|
|
1177
|
+
*/
|
|
1178
|
+
flexible_residues?: Array<number>;
|
|
1179
|
+
}
|
|
1180
|
+
/**
|
|
1181
|
+
* Per-chain specification for a ligand chain in a structure template target. The
|
|
1182
|
+
* full ligand is always included.
|
|
1183
|
+
*/
|
|
1184
|
+
interface StructureTemplateTargetLigandChainSpec {
|
|
1185
|
+
chain_type: 'ligand';
|
|
1186
|
+
}
|
|
1187
|
+
interface Structure {
|
|
1188
|
+
/**
|
|
1189
|
+
* URL to download the file
|
|
1190
|
+
*/
|
|
1191
|
+
url: string;
|
|
1192
|
+
/**
|
|
1193
|
+
* When the presigned URL expires
|
|
1194
|
+
*/
|
|
1195
|
+
url_expires_at: string;
|
|
1196
|
+
}
|
|
1197
|
+
}
|
|
1198
|
+
/**
|
|
1199
|
+
* Target defined by sequences only, without a 3D structure template
|
|
1200
|
+
*/
|
|
1201
|
+
interface NoTemplateTargetResponse {
|
|
1202
|
+
/**
|
|
1203
|
+
* Entities (proteins, RNA, DNA, ligands) defining the target complex.
|
|
1204
|
+
*/
|
|
1205
|
+
entities: Array<NoTemplateTargetResponse.ProteinEntityResponse | NoTemplateTargetResponse.RnaEntityResponse | NoTemplateTargetResponse.DnaEntityResponse | NoTemplateTargetResponse.LigandCcdEntityResponse | NoTemplateTargetResponse.LigandSmilesEntityResponse>;
|
|
1206
|
+
type: 'no_template';
|
|
1207
|
+
/**
|
|
1208
|
+
* Covalent bond constraints between atoms in the target complex. Atom-level ligand
|
|
1209
|
+
* references currently support ligand_ccd only; ligand_smiles is unsupported.
|
|
1210
|
+
*/
|
|
1211
|
+
bonds?: Array<NoTemplateTargetResponse.Bond>;
|
|
1212
|
+
/**
|
|
1213
|
+
* Structural constraints (pocket and contact). Atom-level ligand references
|
|
1214
|
+
* currently support ligand_ccd only; ligand_smiles is unsupported.
|
|
1215
|
+
*/
|
|
1216
|
+
constraints?: Array<NoTemplateTargetResponse.PocketConstraintResponse | NoTemplateTargetResponse.ContactConstraintResponse>;
|
|
1217
|
+
/**
|
|
1218
|
+
* Chain IDs of ligand entities that are part of the binding epitope. Ligands are
|
|
1219
|
+
* marked as epitope in full (no residue-level selection).
|
|
1220
|
+
*/
|
|
1221
|
+
epitope_ligand_chains?: Array<string>;
|
|
1222
|
+
/**
|
|
1223
|
+
* Polymer chain residues where binder contact is desired (the epitope). Each key
|
|
1224
|
+
* is a chain ID of a polymer entity, each value is an array of 0-indexed residue
|
|
1225
|
+
* indices.
|
|
1226
|
+
*/
|
|
1227
|
+
epitope_residues?: {
|
|
1228
|
+
[key: string]: Array<number>;
|
|
1229
|
+
};
|
|
1230
|
+
}
|
|
1231
|
+
namespace NoTemplateTargetResponse {
|
|
1232
|
+
interface ProteinEntityResponse {
|
|
1233
|
+
/**
|
|
1234
|
+
* Chain IDs for this entity
|
|
1235
|
+
*/
|
|
1236
|
+
chain_ids: Array<string>;
|
|
1237
|
+
type: 'protein';
|
|
1238
|
+
/**
|
|
1239
|
+
* Amino acid sequence (one-letter codes)
|
|
1240
|
+
*/
|
|
1241
|
+
value: string;
|
|
1242
|
+
/**
|
|
1243
|
+
* Whether the sequence is cyclic
|
|
1244
|
+
*/
|
|
1245
|
+
cyclic?: boolean;
|
|
1246
|
+
/**
|
|
1247
|
+
* Post-translational modifications. Optional; defaults to an empty list when
|
|
1248
|
+
* omitted.
|
|
1249
|
+
*/
|
|
1250
|
+
modifications?: Array<ProteinEntityResponse.CcdModificationResponse | ProteinEntityResponse.SmilesModificationResponse>;
|
|
1251
|
+
}
|
|
1252
|
+
namespace ProteinEntityResponse {
|
|
1253
|
+
interface CcdModificationResponse {
|
|
1254
|
+
/**
|
|
1255
|
+
* 0-based index of the residue to modify
|
|
1256
|
+
*/
|
|
1257
|
+
residue_index: number;
|
|
1258
|
+
type: 'ccd';
|
|
1259
|
+
/**
|
|
1260
|
+
* CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for
|
|
1261
|
+
* phosphoserine)
|
|
1262
|
+
*/
|
|
1263
|
+
value: string;
|
|
1264
|
+
}
|
|
1265
|
+
interface SmilesModificationResponse {
|
|
1266
|
+
/**
|
|
1267
|
+
* 0-based index of the residue to modify
|
|
1268
|
+
*/
|
|
1269
|
+
residue_index: number;
|
|
1270
|
+
type: 'smiles';
|
|
1271
|
+
/**
|
|
1272
|
+
* SMILES string for the modification
|
|
1273
|
+
*/
|
|
1274
|
+
value: string;
|
|
1275
|
+
}
|
|
1276
|
+
}
|
|
1277
|
+
interface RnaEntityResponse {
|
|
1278
|
+
/**
|
|
1279
|
+
* Chain IDs for this entity
|
|
1280
|
+
*/
|
|
1281
|
+
chain_ids: Array<string>;
|
|
1282
|
+
type: 'rna';
|
|
1283
|
+
/**
|
|
1284
|
+
* RNA nucleotide sequence (A, C, G, U, N)
|
|
1285
|
+
*/
|
|
1286
|
+
value: string;
|
|
1287
|
+
/**
|
|
1288
|
+
* Whether the sequence is cyclic
|
|
1289
|
+
*/
|
|
1290
|
+
cyclic?: boolean;
|
|
1291
|
+
/**
|
|
1292
|
+
* Chemical modifications. Optional; defaults to an empty list when omitted.
|
|
1293
|
+
*/
|
|
1294
|
+
modifications?: Array<RnaEntityResponse.CcdModificationResponse | RnaEntityResponse.SmilesModificationResponse>;
|
|
1295
|
+
}
|
|
1296
|
+
namespace RnaEntityResponse {
|
|
1297
|
+
interface CcdModificationResponse {
|
|
1298
|
+
/**
|
|
1299
|
+
* 0-based index of the residue to modify
|
|
1300
|
+
*/
|
|
1301
|
+
residue_index: number;
|
|
1302
|
+
type: 'ccd';
|
|
1303
|
+
/**
|
|
1304
|
+
* CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for
|
|
1305
|
+
* phosphoserine)
|
|
1306
|
+
*/
|
|
1307
|
+
value: string;
|
|
1308
|
+
}
|
|
1309
|
+
interface SmilesModificationResponse {
|
|
1310
|
+
/**
|
|
1311
|
+
* 0-based index of the residue to modify
|
|
1312
|
+
*/
|
|
1313
|
+
residue_index: number;
|
|
1314
|
+
type: 'smiles';
|
|
1315
|
+
/**
|
|
1316
|
+
* SMILES string for the modification
|
|
1317
|
+
*/
|
|
1318
|
+
value: string;
|
|
1319
|
+
}
|
|
1320
|
+
}
|
|
1321
|
+
interface DnaEntityResponse {
|
|
1322
|
+
/**
|
|
1323
|
+
* Chain IDs for this entity
|
|
1324
|
+
*/
|
|
1325
|
+
chain_ids: Array<string>;
|
|
1326
|
+
type: 'dna';
|
|
1327
|
+
/**
|
|
1328
|
+
* DNA nucleotide sequence (A, C, G, T, N)
|
|
1329
|
+
*/
|
|
1330
|
+
value: string;
|
|
1331
|
+
/**
|
|
1332
|
+
* Whether the sequence is cyclic
|
|
1333
|
+
*/
|
|
1334
|
+
cyclic?: boolean;
|
|
1335
|
+
/**
|
|
1336
|
+
* Chemical modifications. Optional; defaults to an empty list when omitted.
|
|
1337
|
+
*/
|
|
1338
|
+
modifications?: Array<DnaEntityResponse.CcdModificationResponse | DnaEntityResponse.SmilesModificationResponse>;
|
|
1339
|
+
}
|
|
1340
|
+
namespace DnaEntityResponse {
|
|
1341
|
+
interface CcdModificationResponse {
|
|
1342
|
+
/**
|
|
1343
|
+
* 0-based index of the residue to modify
|
|
1344
|
+
*/
|
|
1345
|
+
residue_index: number;
|
|
1346
|
+
type: 'ccd';
|
|
1347
|
+
/**
|
|
1348
|
+
* CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for
|
|
1349
|
+
* phosphoserine)
|
|
1350
|
+
*/
|
|
1351
|
+
value: string;
|
|
1352
|
+
}
|
|
1353
|
+
interface SmilesModificationResponse {
|
|
1354
|
+
/**
|
|
1355
|
+
* 0-based index of the residue to modify
|
|
1356
|
+
*/
|
|
1357
|
+
residue_index: number;
|
|
1358
|
+
type: 'smiles';
|
|
1359
|
+
/**
|
|
1360
|
+
* SMILES string for the modification
|
|
1361
|
+
*/
|
|
1362
|
+
value: string;
|
|
1363
|
+
}
|
|
1364
|
+
}
|
|
1365
|
+
interface LigandCcdEntityResponse {
|
|
1366
|
+
/**
|
|
1367
|
+
* Chain IDs for this ligand
|
|
1368
|
+
*/
|
|
1369
|
+
chain_ids: Array<string>;
|
|
1370
|
+
type: 'ligand_ccd';
|
|
1371
|
+
/**
|
|
1372
|
+
* CCD code (e.g., ATP, ADP)
|
|
1373
|
+
*/
|
|
1374
|
+
value: string;
|
|
1375
|
+
}
|
|
1376
|
+
interface LigandSmilesEntityResponse {
|
|
1377
|
+
/**
|
|
1378
|
+
* Chain IDs for this ligand
|
|
1379
|
+
*/
|
|
1380
|
+
chain_ids: Array<string>;
|
|
1381
|
+
type: 'ligand_smiles';
|
|
1382
|
+
/**
|
|
1383
|
+
* SMILES string representing the ligand
|
|
1384
|
+
*/
|
|
1385
|
+
value: string;
|
|
1386
|
+
}
|
|
1387
|
+
/**
|
|
1388
|
+
* Bond between two atoms. Atom-level ligand references currently support
|
|
1389
|
+
* ligand_ccd entities only; ligand_smiles is unsupported.
|
|
1390
|
+
*/
|
|
1391
|
+
interface Bond {
|
|
1392
|
+
/**
|
|
1393
|
+
* Ligand atom reference. Atom-level ligand references currently support ligand_ccd
|
|
1394
|
+
* entities only; ligand_smiles is unsupported.
|
|
1395
|
+
*/
|
|
1396
|
+
atom1: Bond.LigandAtomResponse | Bond.PolymerAtomResponse;
|
|
1397
|
+
/**
|
|
1398
|
+
* Ligand atom reference. Atom-level ligand references currently support ligand_ccd
|
|
1399
|
+
* entities only; ligand_smiles is unsupported.
|
|
1400
|
+
*/
|
|
1401
|
+
atom2: Bond.LigandAtomResponse | Bond.PolymerAtomResponse;
|
|
1402
|
+
}
|
|
1403
|
+
namespace Bond {
|
|
1404
|
+
/**
|
|
1405
|
+
* Ligand atom reference. Atom-level ligand references currently support ligand_ccd
|
|
1406
|
+
* entities only; ligand_smiles is unsupported.
|
|
1407
|
+
*/
|
|
1408
|
+
interface LigandAtomResponse {
|
|
1409
|
+
/**
|
|
1410
|
+
* Standardized atom name (verifiable in CIF file on RCSB). Atom-level references
|
|
1411
|
+
* to ligand_smiles entities are currently unsupported; use ligand_ccd instead.
|
|
1412
|
+
*/
|
|
1413
|
+
atom_name: string;
|
|
1414
|
+
/**
|
|
1415
|
+
* Chain ID containing the atom
|
|
1416
|
+
*/
|
|
1417
|
+
chain_id: string;
|
|
1418
|
+
type: 'ligand_atom';
|
|
1419
|
+
}
|
|
1420
|
+
interface PolymerAtomResponse {
|
|
1421
|
+
/**
|
|
1422
|
+
* Standardized atom name (verifiable in CIF file on RCSB)
|
|
1423
|
+
*/
|
|
1424
|
+
atom_name: string;
|
|
1425
|
+
/**
|
|
1426
|
+
* Chain ID containing the atom
|
|
1427
|
+
*/
|
|
1428
|
+
chain_id: string;
|
|
1429
|
+
/**
|
|
1430
|
+
* 0-based residue index
|
|
1431
|
+
*/
|
|
1432
|
+
residue_index: number;
|
|
1433
|
+
type: 'polymer_atom';
|
|
1434
|
+
}
|
|
1435
|
+
/**
|
|
1436
|
+
* Ligand atom reference. Atom-level ligand references currently support ligand_ccd
|
|
1437
|
+
* entities only; ligand_smiles is unsupported.
|
|
1438
|
+
*/
|
|
1439
|
+
interface LigandAtomResponse {
|
|
1440
|
+
/**
|
|
1441
|
+
* Standardized atom name (verifiable in CIF file on RCSB). Atom-level references
|
|
1442
|
+
* to ligand_smiles entities are currently unsupported; use ligand_ccd instead.
|
|
1443
|
+
*/
|
|
1444
|
+
atom_name: string;
|
|
1445
|
+
/**
|
|
1446
|
+
* Chain ID containing the atom
|
|
1447
|
+
*/
|
|
1448
|
+
chain_id: string;
|
|
1449
|
+
type: 'ligand_atom';
|
|
1450
|
+
}
|
|
1451
|
+
interface PolymerAtomResponse {
|
|
1452
|
+
/**
|
|
1453
|
+
* Standardized atom name (verifiable in CIF file on RCSB)
|
|
1454
|
+
*/
|
|
1455
|
+
atom_name: string;
|
|
1456
|
+
/**
|
|
1457
|
+
* Chain ID containing the atom
|
|
1458
|
+
*/
|
|
1459
|
+
chain_id: string;
|
|
1460
|
+
/**
|
|
1461
|
+
* 0-based residue index
|
|
1462
|
+
*/
|
|
1463
|
+
residue_index: number;
|
|
1464
|
+
type: 'polymer_atom';
|
|
1465
|
+
}
|
|
1466
|
+
}
|
|
1467
|
+
/**
|
|
1468
|
+
* Constrains the binder to interact with specific pocket residues on the target.
|
|
1469
|
+
*/
|
|
1470
|
+
interface PocketConstraintResponse {
|
|
1471
|
+
/**
|
|
1472
|
+
* Chain ID of the binder molecule
|
|
1473
|
+
*/
|
|
1474
|
+
binder_chain_id: string;
|
|
1475
|
+
/**
|
|
1476
|
+
* Binding pocket residues keyed by chain ID. Each key is a chain ID (e.g. "A") and
|
|
1477
|
+
* the value is an array of 0-indexed residue indices that define the pocket on
|
|
1478
|
+
* that chain.
|
|
1479
|
+
*/
|
|
1480
|
+
contact_residues: {
|
|
1481
|
+
[key: string]: Array<number>;
|
|
1482
|
+
};
|
|
1483
|
+
/**
|
|
1484
|
+
* Maximum allowed distance in Angstroms between binder and pocket residues.
|
|
1485
|
+
* Typical range: 4-8 A.
|
|
1486
|
+
*/
|
|
1487
|
+
max_distance_angstrom: number;
|
|
1488
|
+
type: 'pocket';
|
|
1489
|
+
/**
|
|
1490
|
+
* Whether to force the constraint
|
|
1491
|
+
*/
|
|
1492
|
+
force?: boolean;
|
|
1493
|
+
}
|
|
1494
|
+
/**
|
|
1495
|
+
* Contact constraint between two tokens. Atom-level ligand references currently
|
|
1496
|
+
* support ligand_ccd entities only; ligand_smiles is unsupported.
|
|
1497
|
+
*/
|
|
1498
|
+
interface ContactConstraintResponse {
|
|
1499
|
+
/**
|
|
1500
|
+
* Maximum distance in Angstroms
|
|
1501
|
+
*/
|
|
1502
|
+
max_distance_angstrom: number;
|
|
1503
|
+
/**
|
|
1504
|
+
* Ligand contact token. Atom-level ligand references currently support ligand_ccd
|
|
1505
|
+
* entities only; ligand_smiles is unsupported.
|
|
1506
|
+
*/
|
|
1507
|
+
token1: ContactConstraintResponse.PolymerContactTokenResponse | ContactConstraintResponse.LigandContactTokenResponse;
|
|
1508
|
+
/**
|
|
1509
|
+
* Ligand contact token. Atom-level ligand references currently support ligand_ccd
|
|
1510
|
+
* entities only; ligand_smiles is unsupported.
|
|
1511
|
+
*/
|
|
1512
|
+
token2: ContactConstraintResponse.PolymerContactTokenResponse | ContactConstraintResponse.LigandContactTokenResponse;
|
|
1513
|
+
type: 'contact';
|
|
1514
|
+
/**
|
|
1515
|
+
* Whether to force the constraint
|
|
1516
|
+
*/
|
|
1517
|
+
force?: boolean;
|
|
1518
|
+
}
|
|
1519
|
+
namespace ContactConstraintResponse {
|
|
1520
|
+
interface PolymerContactTokenResponse {
|
|
1521
|
+
/**
|
|
1522
|
+
* Chain ID
|
|
1523
|
+
*/
|
|
1524
|
+
chain_id: string;
|
|
1525
|
+
/**
|
|
1526
|
+
* 0-based residue index
|
|
1527
|
+
*/
|
|
1528
|
+
residue_index: number;
|
|
1529
|
+
type: 'polymer_contact';
|
|
1530
|
+
}
|
|
1531
|
+
/**
|
|
1532
|
+
* Ligand contact token. Atom-level ligand references currently support ligand_ccd
|
|
1533
|
+
* entities only; ligand_smiles is unsupported.
|
|
1534
|
+
*/
|
|
1535
|
+
interface LigandContactTokenResponse {
|
|
1536
|
+
/**
|
|
1537
|
+
* Atom name. Atom-level references to ligand_smiles entities are currently
|
|
1538
|
+
* unsupported; use ligand_ccd instead.
|
|
1539
|
+
*/
|
|
1540
|
+
atom_name: string;
|
|
1541
|
+
/**
|
|
1542
|
+
* Chain ID
|
|
1543
|
+
*/
|
|
1544
|
+
chain_id: string;
|
|
1545
|
+
type: 'ligand_contact';
|
|
1546
|
+
}
|
|
1547
|
+
interface PolymerContactTokenResponse {
|
|
1548
|
+
/**
|
|
1549
|
+
* Chain ID
|
|
1550
|
+
*/
|
|
1551
|
+
chain_id: string;
|
|
1552
|
+
/**
|
|
1553
|
+
* 0-based residue index
|
|
1554
|
+
*/
|
|
1555
|
+
residue_index: number;
|
|
1556
|
+
type: 'polymer_contact';
|
|
1557
|
+
}
|
|
1558
|
+
/**
|
|
1559
|
+
* Ligand contact token. Atom-level ligand references currently support ligand_ccd
|
|
1560
|
+
* entities only; ligand_smiles is unsupported.
|
|
1561
|
+
*/
|
|
1562
|
+
interface LigandContactTokenResponse {
|
|
1563
|
+
/**
|
|
1564
|
+
* Atom name. Atom-level references to ligand_smiles entities are currently
|
|
1565
|
+
* unsupported; use ligand_ccd instead.
|
|
1566
|
+
*/
|
|
1567
|
+
atom_name: string;
|
|
1568
|
+
/**
|
|
1569
|
+
* Chain ID
|
|
1570
|
+
*/
|
|
1571
|
+
chain_id: string;
|
|
1572
|
+
type: 'ligand_contact';
|
|
1573
|
+
}
|
|
1574
|
+
}
|
|
1575
|
+
}
|
|
1576
|
+
}
|
|
1577
|
+
interface Progress {
|
|
1578
|
+
/**
|
|
1579
|
+
* Number of accepted proteins that reached terminal failure during screening.
|
|
1580
|
+
*/
|
|
1581
|
+
num_proteins_failed: number;
|
|
1582
|
+
/**
|
|
1583
|
+
* Number of accepted proteins that produced usable screening results.
|
|
1584
|
+
*/
|
|
1585
|
+
num_proteins_screened: number;
|
|
1586
|
+
/**
|
|
1587
|
+
* Total number of proteins accepted into the screening run.
|
|
1588
|
+
*/
|
|
1589
|
+
total_proteins_to_screen: number;
|
|
1590
|
+
/**
|
|
1591
|
+
* ID of the latest result
|
|
1592
|
+
*/
|
|
1593
|
+
latest_result_id?: string;
|
|
1594
|
+
}
|
|
1595
|
+
}
|
|
1596
|
+
/**
|
|
1597
|
+
* A protein library screening engine run
|
|
1598
|
+
*/
|
|
1599
|
+
export interface LibraryScreenStopResponse {
|
|
1600
|
+
/**
|
|
1601
|
+
* Unique ProteinLibraryScreen identifier
|
|
1602
|
+
*/
|
|
1603
|
+
id: string;
|
|
1604
|
+
completed_at: string | null;
|
|
1605
|
+
created_at: string;
|
|
1606
|
+
/**
|
|
1607
|
+
* When the input, output, and result data was permanently deleted. Null if data
|
|
1608
|
+
* has not been deleted.
|
|
1609
|
+
*/
|
|
1610
|
+
data_deleted_at: string | null;
|
|
1611
|
+
/**
|
|
1612
|
+
* Engine used for protein library screen
|
|
1613
|
+
*/
|
|
1614
|
+
engine: 'boltz-protein-screen';
|
|
1615
|
+
/**
|
|
1616
|
+
* Engine version used for protein library screen
|
|
1617
|
+
*/
|
|
1618
|
+
engine_version: string;
|
|
1619
|
+
error: LibraryScreenStopResponse.Error | null;
|
|
1620
|
+
/**
|
|
1621
|
+
* Pipeline input (null if data deleted)
|
|
1622
|
+
*/
|
|
1623
|
+
input: LibraryScreenStopResponse.Input | null;
|
|
1624
|
+
/**
|
|
1625
|
+
* Whether this resource was created with a live API key.
|
|
1626
|
+
*/
|
|
1627
|
+
livemode: boolean;
|
|
1628
|
+
progress: LibraryScreenStopResponse.Progress | null;
|
|
1629
|
+
started_at: string | null;
|
|
1630
|
+
status: 'pending' | 'running' | 'succeeded' | 'failed' | 'stopped';
|
|
1631
|
+
stopped_at: string | null;
|
|
1632
|
+
/**
|
|
1633
|
+
* Workspace ID
|
|
1634
|
+
*/
|
|
1635
|
+
workspace_id: string;
|
|
1636
|
+
/**
|
|
1637
|
+
* Client-provided idempotency key
|
|
1638
|
+
*/
|
|
1639
|
+
idempotency_key?: string;
|
|
1640
|
+
}
|
|
1641
|
+
export declare namespace LibraryScreenStopResponse {
|
|
1642
|
+
interface Error {
|
|
1643
|
+
/**
|
|
1644
|
+
* Machine-readable error code
|
|
1645
|
+
*/
|
|
1646
|
+
code: string;
|
|
1647
|
+
/**
|
|
1648
|
+
* Human-readable error message
|
|
1649
|
+
*/
|
|
1650
|
+
message: string;
|
|
1651
|
+
/**
|
|
1652
|
+
* Additional field-level error details keyed by input path, when available.
|
|
1653
|
+
*/
|
|
1654
|
+
details?: unknown;
|
|
1655
|
+
}
|
|
1656
|
+
/**
|
|
1657
|
+
* Pipeline input (null if data deleted)
|
|
1658
|
+
*/
|
|
1659
|
+
interface Input {
|
|
1660
|
+
proteins: Input.Proteins;
|
|
1661
|
+
/**
|
|
1662
|
+
* Target specification (structure template or template-free)
|
|
1663
|
+
*/
|
|
1664
|
+
target: Input.StructureTemplateTargetResponse | Input.NoTemplateTargetResponse;
|
|
1665
|
+
}
|
|
1666
|
+
namespace Input {
|
|
1667
|
+
interface Proteins {
|
|
1668
|
+
/**
|
|
1669
|
+
* URL to download the file
|
|
1670
|
+
*/
|
|
1671
|
+
url: string;
|
|
1672
|
+
/**
|
|
1673
|
+
* When the presigned URL expires
|
|
1674
|
+
*/
|
|
1675
|
+
url_expires_at: string;
|
|
1676
|
+
}
|
|
1677
|
+
/**
|
|
1678
|
+
* Target defined by an uploaded 3D structure (CIF or PDB file). Only chains
|
|
1679
|
+
* included in chain_selection are used.
|
|
1680
|
+
*/
|
|
1681
|
+
interface StructureTemplateTargetResponse {
|
|
1682
|
+
/**
|
|
1683
|
+
* Chains selected from the uploaded structure, keyed by chain ID. Only chains
|
|
1684
|
+
* listed here are included in the engine run — any chains omitted from this
|
|
1685
|
+
* mapping are ignored. Each value defines which residues to keep, which are
|
|
1686
|
+
* epitope residues, and which are flexible.
|
|
1687
|
+
*/
|
|
1688
|
+
chain_selection: {
|
|
1689
|
+
[key: string]: StructureTemplateTargetResponse.StructureTemplateTargetPolymerChainSpec | StructureTemplateTargetResponse.StructureTemplateTargetLigandChainSpec;
|
|
1690
|
+
};
|
|
1691
|
+
structure: StructureTemplateTargetResponse.Structure;
|
|
1692
|
+
type: 'structure_template';
|
|
1693
|
+
}
|
|
1694
|
+
namespace StructureTemplateTargetResponse {
|
|
1695
|
+
/**
|
|
1696
|
+
* Per-chain specification for a polymer (protein/RNA/DNA) chain in a structure
|
|
1697
|
+
* template target.
|
|
1698
|
+
*/
|
|
1699
|
+
interface StructureTemplateTargetPolymerChainSpec {
|
|
1700
|
+
chain_type: 'polymer';
|
|
1701
|
+
/**
|
|
1702
|
+
* 0-indexed residue indices to retain from this chain, or 'all' to keep all
|
|
1703
|
+
* residues. Residues not listed are excluded from the engine run.
|
|
1704
|
+
*/
|
|
1705
|
+
crop_residues: Array<number> | 'all';
|
|
1706
|
+
/**
|
|
1707
|
+
* 0-indexed residue indices where binder contact is desired (the epitope). All
|
|
1708
|
+
* indices must be present in crop_residues.
|
|
1709
|
+
*/
|
|
1710
|
+
epitope_residues?: Array<number>;
|
|
1711
|
+
/**
|
|
1712
|
+
* 0-indexed residue indices allowed to move during design (e.g. flexible loop
|
|
1713
|
+
* regions). All indices must be present in crop_residues.
|
|
1714
|
+
*/
|
|
1715
|
+
flexible_residues?: Array<number>;
|
|
1716
|
+
}
|
|
1717
|
+
/**
|
|
1718
|
+
* Per-chain specification for a ligand chain in a structure template target. The
|
|
1719
|
+
* full ligand is always included.
|
|
1720
|
+
*/
|
|
1721
|
+
interface StructureTemplateTargetLigandChainSpec {
|
|
1722
|
+
chain_type: 'ligand';
|
|
1723
|
+
}
|
|
1724
|
+
interface Structure {
|
|
1725
|
+
/**
|
|
1726
|
+
* URL to download the file
|
|
1727
|
+
*/
|
|
1728
|
+
url: string;
|
|
1729
|
+
/**
|
|
1730
|
+
* When the presigned URL expires
|
|
1731
|
+
*/
|
|
1732
|
+
url_expires_at: string;
|
|
1733
|
+
}
|
|
1734
|
+
}
|
|
1735
|
+
/**
|
|
1736
|
+
* Target defined by sequences only, without a 3D structure template
|
|
1737
|
+
*/
|
|
1738
|
+
interface NoTemplateTargetResponse {
|
|
1739
|
+
/**
|
|
1740
|
+
* Entities (proteins, RNA, DNA, ligands) defining the target complex.
|
|
1741
|
+
*/
|
|
1742
|
+
entities: Array<NoTemplateTargetResponse.ProteinEntityResponse | NoTemplateTargetResponse.RnaEntityResponse | NoTemplateTargetResponse.DnaEntityResponse | NoTemplateTargetResponse.LigandCcdEntityResponse | NoTemplateTargetResponse.LigandSmilesEntityResponse>;
|
|
1743
|
+
type: 'no_template';
|
|
1744
|
+
/**
|
|
1745
|
+
* Covalent bond constraints between atoms in the target complex. Atom-level ligand
|
|
1746
|
+
* references currently support ligand_ccd only; ligand_smiles is unsupported.
|
|
1747
|
+
*/
|
|
1748
|
+
bonds?: Array<NoTemplateTargetResponse.Bond>;
|
|
1749
|
+
/**
|
|
1750
|
+
* Structural constraints (pocket and contact). Atom-level ligand references
|
|
1751
|
+
* currently support ligand_ccd only; ligand_smiles is unsupported.
|
|
1752
|
+
*/
|
|
1753
|
+
constraints?: Array<NoTemplateTargetResponse.PocketConstraintResponse | NoTemplateTargetResponse.ContactConstraintResponse>;
|
|
1754
|
+
/**
|
|
1755
|
+
* Chain IDs of ligand entities that are part of the binding epitope. Ligands are
|
|
1756
|
+
* marked as epitope in full (no residue-level selection).
|
|
1757
|
+
*/
|
|
1758
|
+
epitope_ligand_chains?: Array<string>;
|
|
1759
|
+
/**
|
|
1760
|
+
* Polymer chain residues where binder contact is desired (the epitope). Each key
|
|
1761
|
+
* is a chain ID of a polymer entity, each value is an array of 0-indexed residue
|
|
1762
|
+
* indices.
|
|
1763
|
+
*/
|
|
1764
|
+
epitope_residues?: {
|
|
1765
|
+
[key: string]: Array<number>;
|
|
1766
|
+
};
|
|
1767
|
+
}
|
|
1768
|
+
namespace NoTemplateTargetResponse {
|
|
1769
|
+
interface ProteinEntityResponse {
|
|
1770
|
+
/**
|
|
1771
|
+
* Chain IDs for this entity
|
|
1772
|
+
*/
|
|
1773
|
+
chain_ids: Array<string>;
|
|
1774
|
+
type: 'protein';
|
|
1775
|
+
/**
|
|
1776
|
+
* Amino acid sequence (one-letter codes)
|
|
1777
|
+
*/
|
|
1778
|
+
value: string;
|
|
1779
|
+
/**
|
|
1780
|
+
* Whether the sequence is cyclic
|
|
1781
|
+
*/
|
|
1782
|
+
cyclic?: boolean;
|
|
1783
|
+
/**
|
|
1784
|
+
* Post-translational modifications. Optional; defaults to an empty list when
|
|
1785
|
+
* omitted.
|
|
1786
|
+
*/
|
|
1787
|
+
modifications?: Array<ProteinEntityResponse.CcdModificationResponse | ProteinEntityResponse.SmilesModificationResponse>;
|
|
1788
|
+
}
|
|
1789
|
+
namespace ProteinEntityResponse {
|
|
1790
|
+
interface CcdModificationResponse {
|
|
1791
|
+
/**
|
|
1792
|
+
* 0-based index of the residue to modify
|
|
1793
|
+
*/
|
|
1794
|
+
residue_index: number;
|
|
1795
|
+
type: 'ccd';
|
|
1796
|
+
/**
|
|
1797
|
+
* CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for
|
|
1798
|
+
* phosphoserine)
|
|
1799
|
+
*/
|
|
1800
|
+
value: string;
|
|
1801
|
+
}
|
|
1802
|
+
interface SmilesModificationResponse {
|
|
1803
|
+
/**
|
|
1804
|
+
* 0-based index of the residue to modify
|
|
1805
|
+
*/
|
|
1806
|
+
residue_index: number;
|
|
1807
|
+
type: 'smiles';
|
|
1808
|
+
/**
|
|
1809
|
+
* SMILES string for the modification
|
|
1810
|
+
*/
|
|
1811
|
+
value: string;
|
|
1812
|
+
}
|
|
1813
|
+
}
|
|
1814
|
+
interface RnaEntityResponse {
|
|
1815
|
+
/**
|
|
1816
|
+
* Chain IDs for this entity
|
|
1817
|
+
*/
|
|
1818
|
+
chain_ids: Array<string>;
|
|
1819
|
+
type: 'rna';
|
|
1820
|
+
/**
|
|
1821
|
+
* RNA nucleotide sequence (A, C, G, U, N)
|
|
1822
|
+
*/
|
|
1823
|
+
value: string;
|
|
1824
|
+
/**
|
|
1825
|
+
* Whether the sequence is cyclic
|
|
1826
|
+
*/
|
|
1827
|
+
cyclic?: boolean;
|
|
1828
|
+
/**
|
|
1829
|
+
* Chemical modifications. Optional; defaults to an empty list when omitted.
|
|
1830
|
+
*/
|
|
1831
|
+
modifications?: Array<RnaEntityResponse.CcdModificationResponse | RnaEntityResponse.SmilesModificationResponse>;
|
|
1832
|
+
}
|
|
1833
|
+
namespace RnaEntityResponse {
|
|
1834
|
+
interface CcdModificationResponse {
|
|
1835
|
+
/**
|
|
1836
|
+
* 0-based index of the residue to modify
|
|
1837
|
+
*/
|
|
1838
|
+
residue_index: number;
|
|
1839
|
+
type: 'ccd';
|
|
1840
|
+
/**
|
|
1841
|
+
* CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for
|
|
1842
|
+
* phosphoserine)
|
|
1843
|
+
*/
|
|
1844
|
+
value: string;
|
|
1845
|
+
}
|
|
1846
|
+
interface SmilesModificationResponse {
|
|
1847
|
+
/**
|
|
1848
|
+
* 0-based index of the residue to modify
|
|
1849
|
+
*/
|
|
1850
|
+
residue_index: number;
|
|
1851
|
+
type: 'smiles';
|
|
1852
|
+
/**
|
|
1853
|
+
* SMILES string for the modification
|
|
1854
|
+
*/
|
|
1855
|
+
value: string;
|
|
1856
|
+
}
|
|
1857
|
+
}
|
|
1858
|
+
interface DnaEntityResponse {
|
|
1859
|
+
/**
|
|
1860
|
+
* Chain IDs for this entity
|
|
1861
|
+
*/
|
|
1862
|
+
chain_ids: Array<string>;
|
|
1863
|
+
type: 'dna';
|
|
1864
|
+
/**
|
|
1865
|
+
* DNA nucleotide sequence (A, C, G, T, N)
|
|
1866
|
+
*/
|
|
1867
|
+
value: string;
|
|
1868
|
+
/**
|
|
1869
|
+
* Whether the sequence is cyclic
|
|
1870
|
+
*/
|
|
1871
|
+
cyclic?: boolean;
|
|
1872
|
+
/**
|
|
1873
|
+
* Chemical modifications. Optional; defaults to an empty list when omitted.
|
|
1874
|
+
*/
|
|
1875
|
+
modifications?: Array<DnaEntityResponse.CcdModificationResponse | DnaEntityResponse.SmilesModificationResponse>;
|
|
1876
|
+
}
|
|
1877
|
+
namespace DnaEntityResponse {
|
|
1878
|
+
interface CcdModificationResponse {
|
|
1879
|
+
/**
|
|
1880
|
+
* 0-based index of the residue to modify
|
|
1881
|
+
*/
|
|
1882
|
+
residue_index: number;
|
|
1883
|
+
type: 'ccd';
|
|
1884
|
+
/**
|
|
1885
|
+
* CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for
|
|
1886
|
+
* phosphoserine)
|
|
1887
|
+
*/
|
|
1888
|
+
value: string;
|
|
1889
|
+
}
|
|
1890
|
+
interface SmilesModificationResponse {
|
|
1891
|
+
/**
|
|
1892
|
+
* 0-based index of the residue to modify
|
|
1893
|
+
*/
|
|
1894
|
+
residue_index: number;
|
|
1895
|
+
type: 'smiles';
|
|
1896
|
+
/**
|
|
1897
|
+
* SMILES string for the modification
|
|
1898
|
+
*/
|
|
1899
|
+
value: string;
|
|
1900
|
+
}
|
|
1901
|
+
}
|
|
1902
|
+
interface LigandCcdEntityResponse {
|
|
1903
|
+
/**
|
|
1904
|
+
* Chain IDs for this ligand
|
|
1905
|
+
*/
|
|
1906
|
+
chain_ids: Array<string>;
|
|
1907
|
+
type: 'ligand_ccd';
|
|
1908
|
+
/**
|
|
1909
|
+
* CCD code (e.g., ATP, ADP)
|
|
1910
|
+
*/
|
|
1911
|
+
value: string;
|
|
1912
|
+
}
|
|
1913
|
+
interface LigandSmilesEntityResponse {
|
|
1914
|
+
/**
|
|
1915
|
+
* Chain IDs for this ligand
|
|
1916
|
+
*/
|
|
1917
|
+
chain_ids: Array<string>;
|
|
1918
|
+
type: 'ligand_smiles';
|
|
1919
|
+
/**
|
|
1920
|
+
* SMILES string representing the ligand
|
|
1921
|
+
*/
|
|
1922
|
+
value: string;
|
|
1923
|
+
}
|
|
1924
|
+
/**
|
|
1925
|
+
* Bond between two atoms. Atom-level ligand references currently support
|
|
1926
|
+
* ligand_ccd entities only; ligand_smiles is unsupported.
|
|
1927
|
+
*/
|
|
1928
|
+
interface Bond {
|
|
1929
|
+
/**
|
|
1930
|
+
* Ligand atom reference. Atom-level ligand references currently support ligand_ccd
|
|
1931
|
+
* entities only; ligand_smiles is unsupported.
|
|
1932
|
+
*/
|
|
1933
|
+
atom1: Bond.LigandAtomResponse | Bond.PolymerAtomResponse;
|
|
1934
|
+
/**
|
|
1935
|
+
* Ligand atom reference. Atom-level ligand references currently support ligand_ccd
|
|
1936
|
+
* entities only; ligand_smiles is unsupported.
|
|
1937
|
+
*/
|
|
1938
|
+
atom2: Bond.LigandAtomResponse | Bond.PolymerAtomResponse;
|
|
1939
|
+
}
|
|
1940
|
+
namespace Bond {
|
|
1941
|
+
/**
|
|
1942
|
+
* Ligand atom reference. Atom-level ligand references currently support ligand_ccd
|
|
1943
|
+
* entities only; ligand_smiles is unsupported.
|
|
1944
|
+
*/
|
|
1945
|
+
interface LigandAtomResponse {
|
|
1946
|
+
/**
|
|
1947
|
+
* Standardized atom name (verifiable in CIF file on RCSB). Atom-level references
|
|
1948
|
+
* to ligand_smiles entities are currently unsupported; use ligand_ccd instead.
|
|
1949
|
+
*/
|
|
1950
|
+
atom_name: string;
|
|
1951
|
+
/**
|
|
1952
|
+
* Chain ID containing the atom
|
|
1953
|
+
*/
|
|
1954
|
+
chain_id: string;
|
|
1955
|
+
type: 'ligand_atom';
|
|
1956
|
+
}
|
|
1957
|
+
interface PolymerAtomResponse {
|
|
1958
|
+
/**
|
|
1959
|
+
* Standardized atom name (verifiable in CIF file on RCSB)
|
|
1960
|
+
*/
|
|
1961
|
+
atom_name: string;
|
|
1962
|
+
/**
|
|
1963
|
+
* Chain ID containing the atom
|
|
1964
|
+
*/
|
|
1965
|
+
chain_id: string;
|
|
1966
|
+
/**
|
|
1967
|
+
* 0-based residue index
|
|
1968
|
+
*/
|
|
1969
|
+
residue_index: number;
|
|
1970
|
+
type: 'polymer_atom';
|
|
1971
|
+
}
|
|
1972
|
+
/**
|
|
1973
|
+
* Ligand atom reference. Atom-level ligand references currently support ligand_ccd
|
|
1974
|
+
* entities only; ligand_smiles is unsupported.
|
|
1975
|
+
*/
|
|
1976
|
+
interface LigandAtomResponse {
|
|
1977
|
+
/**
|
|
1978
|
+
* Standardized atom name (verifiable in CIF file on RCSB). Atom-level references
|
|
1979
|
+
* to ligand_smiles entities are currently unsupported; use ligand_ccd instead.
|
|
1980
|
+
*/
|
|
1981
|
+
atom_name: string;
|
|
1982
|
+
/**
|
|
1983
|
+
* Chain ID containing the atom
|
|
1984
|
+
*/
|
|
1985
|
+
chain_id: string;
|
|
1986
|
+
type: 'ligand_atom';
|
|
1987
|
+
}
|
|
1988
|
+
interface PolymerAtomResponse {
|
|
1989
|
+
/**
|
|
1990
|
+
* Standardized atom name (verifiable in CIF file on RCSB)
|
|
1991
|
+
*/
|
|
1992
|
+
atom_name: string;
|
|
1993
|
+
/**
|
|
1994
|
+
* Chain ID containing the atom
|
|
1995
|
+
*/
|
|
1996
|
+
chain_id: string;
|
|
1997
|
+
/**
|
|
1998
|
+
* 0-based residue index
|
|
1999
|
+
*/
|
|
2000
|
+
residue_index: number;
|
|
2001
|
+
type: 'polymer_atom';
|
|
2002
|
+
}
|
|
2003
|
+
}
|
|
2004
|
+
/**
|
|
2005
|
+
* Constrains the binder to interact with specific pocket residues on the target.
|
|
2006
|
+
*/
|
|
2007
|
+
interface PocketConstraintResponse {
|
|
2008
|
+
/**
|
|
2009
|
+
* Chain ID of the binder molecule
|
|
2010
|
+
*/
|
|
2011
|
+
binder_chain_id: string;
|
|
2012
|
+
/**
|
|
2013
|
+
* Binding pocket residues keyed by chain ID. Each key is a chain ID (e.g. "A") and
|
|
2014
|
+
* the value is an array of 0-indexed residue indices that define the pocket on
|
|
2015
|
+
* that chain.
|
|
2016
|
+
*/
|
|
2017
|
+
contact_residues: {
|
|
2018
|
+
[key: string]: Array<number>;
|
|
2019
|
+
};
|
|
2020
|
+
/**
|
|
2021
|
+
* Maximum allowed distance in Angstroms between binder and pocket residues.
|
|
2022
|
+
* Typical range: 4-8 A.
|
|
2023
|
+
*/
|
|
2024
|
+
max_distance_angstrom: number;
|
|
2025
|
+
type: 'pocket';
|
|
2026
|
+
/**
|
|
2027
|
+
* Whether to force the constraint
|
|
2028
|
+
*/
|
|
2029
|
+
force?: boolean;
|
|
2030
|
+
}
|
|
2031
|
+
/**
|
|
2032
|
+
* Contact constraint between two tokens. Atom-level ligand references currently
|
|
2033
|
+
* support ligand_ccd entities only; ligand_smiles is unsupported.
|
|
2034
|
+
*/
|
|
2035
|
+
interface ContactConstraintResponse {
|
|
2036
|
+
/**
|
|
2037
|
+
* Maximum distance in Angstroms
|
|
2038
|
+
*/
|
|
2039
|
+
max_distance_angstrom: number;
|
|
2040
|
+
/**
|
|
2041
|
+
* Ligand contact token. Atom-level ligand references currently support ligand_ccd
|
|
2042
|
+
* entities only; ligand_smiles is unsupported.
|
|
2043
|
+
*/
|
|
2044
|
+
token1: ContactConstraintResponse.PolymerContactTokenResponse | ContactConstraintResponse.LigandContactTokenResponse;
|
|
2045
|
+
/**
|
|
2046
|
+
* Ligand contact token. Atom-level ligand references currently support ligand_ccd
|
|
2047
|
+
* entities only; ligand_smiles is unsupported.
|
|
2048
|
+
*/
|
|
2049
|
+
token2: ContactConstraintResponse.PolymerContactTokenResponse | ContactConstraintResponse.LigandContactTokenResponse;
|
|
2050
|
+
type: 'contact';
|
|
2051
|
+
/**
|
|
2052
|
+
* Whether to force the constraint
|
|
2053
|
+
*/
|
|
2054
|
+
force?: boolean;
|
|
2055
|
+
}
|
|
2056
|
+
namespace ContactConstraintResponse {
|
|
2057
|
+
interface PolymerContactTokenResponse {
|
|
2058
|
+
/**
|
|
2059
|
+
* Chain ID
|
|
2060
|
+
*/
|
|
2061
|
+
chain_id: string;
|
|
2062
|
+
/**
|
|
2063
|
+
* 0-based residue index
|
|
2064
|
+
*/
|
|
2065
|
+
residue_index: number;
|
|
2066
|
+
type: 'polymer_contact';
|
|
2067
|
+
}
|
|
2068
|
+
/**
|
|
2069
|
+
* Ligand contact token. Atom-level ligand references currently support ligand_ccd
|
|
2070
|
+
* entities only; ligand_smiles is unsupported.
|
|
2071
|
+
*/
|
|
2072
|
+
interface LigandContactTokenResponse {
|
|
2073
|
+
/**
|
|
2074
|
+
* Atom name. Atom-level references to ligand_smiles entities are currently
|
|
2075
|
+
* unsupported; use ligand_ccd instead.
|
|
2076
|
+
*/
|
|
2077
|
+
atom_name: string;
|
|
2078
|
+
/**
|
|
2079
|
+
* Chain ID
|
|
2080
|
+
*/
|
|
2081
|
+
chain_id: string;
|
|
2082
|
+
type: 'ligand_contact';
|
|
2083
|
+
}
|
|
2084
|
+
interface PolymerContactTokenResponse {
|
|
2085
|
+
/**
|
|
2086
|
+
* Chain ID
|
|
2087
|
+
*/
|
|
2088
|
+
chain_id: string;
|
|
2089
|
+
/**
|
|
2090
|
+
* 0-based residue index
|
|
2091
|
+
*/
|
|
2092
|
+
residue_index: number;
|
|
2093
|
+
type: 'polymer_contact';
|
|
2094
|
+
}
|
|
2095
|
+
/**
|
|
2096
|
+
* Ligand contact token. Atom-level ligand references currently support ligand_ccd
|
|
2097
|
+
* entities only; ligand_smiles is unsupported.
|
|
2098
|
+
*/
|
|
2099
|
+
interface LigandContactTokenResponse {
|
|
2100
|
+
/**
|
|
2101
|
+
* Atom name. Atom-level references to ligand_smiles entities are currently
|
|
2102
|
+
* unsupported; use ligand_ccd instead.
|
|
2103
|
+
*/
|
|
2104
|
+
atom_name: string;
|
|
2105
|
+
/**
|
|
2106
|
+
* Chain ID
|
|
2107
|
+
*/
|
|
2108
|
+
chain_id: string;
|
|
2109
|
+
type: 'ligand_contact';
|
|
2110
|
+
}
|
|
2111
|
+
}
|
|
2112
|
+
}
|
|
2113
|
+
}
|
|
2114
|
+
interface Progress {
|
|
2115
|
+
/**
|
|
2116
|
+
* Number of accepted proteins that reached terminal failure during screening.
|
|
2117
|
+
*/
|
|
2118
|
+
num_proteins_failed: number;
|
|
2119
|
+
/**
|
|
2120
|
+
* Number of accepted proteins that produced usable screening results.
|
|
2121
|
+
*/
|
|
2122
|
+
num_proteins_screened: number;
|
|
2123
|
+
/**
|
|
2124
|
+
* Total number of proteins accepted into the screening run.
|
|
2125
|
+
*/
|
|
2126
|
+
total_proteins_to_screen: number;
|
|
2127
|
+
/**
|
|
2128
|
+
* ID of the latest result
|
|
2129
|
+
*/
|
|
2130
|
+
latest_result_id?: string;
|
|
2131
|
+
}
|
|
2132
|
+
}
|
|
2133
|
+
export interface LibraryScreenRetrieveParams {
|
|
2134
|
+
/**
|
|
2135
|
+
* Workspace ID. Only used with admin API keys. Ignored (or validated) for
|
|
2136
|
+
* workspace-scoped keys.
|
|
2137
|
+
*/
|
|
2138
|
+
workspace_id?: string;
|
|
2139
|
+
}
|
|
2140
|
+
export interface LibraryScreenListParams extends CursorPageParams {
|
|
2141
|
+
/**
|
|
2142
|
+
* Filter by workspace ID. Only used with admin API keys. If not provided, defaults
|
|
2143
|
+
* to the workspace associated with the API key, or the default workspace for admin
|
|
2144
|
+
* keys.
|
|
2145
|
+
*/
|
|
2146
|
+
workspace_id?: string;
|
|
2147
|
+
}
|
|
2148
|
+
export interface LibraryScreenEstimateCostParams {
|
|
2149
|
+
/**
|
|
2150
|
+
* List of protein entries to screen.
|
|
2151
|
+
*/
|
|
2152
|
+
proteins: Array<LibraryScreenEstimateCostParams.Protein>;
|
|
2153
|
+
/**
|
|
2154
|
+
* Target specification (structure template or template-free)
|
|
2155
|
+
*/
|
|
2156
|
+
target: LibraryScreenEstimateCostParams.StructureTemplateTarget | LibraryScreenEstimateCostParams.NoTemplateTarget;
|
|
2157
|
+
/**
|
|
2158
|
+
* Client-provided key to prevent duplicate submissions on retries
|
|
2159
|
+
*/
|
|
2160
|
+
idempotency_key?: string;
|
|
2161
|
+
/**
|
|
2162
|
+
* Target workspace ID (admin keys only; ignored for workspace keys)
|
|
2163
|
+
*/
|
|
2164
|
+
workspace_id?: string;
|
|
2165
|
+
}
|
|
2166
|
+
export declare namespace LibraryScreenEstimateCostParams {
|
|
2167
|
+
/**
|
|
2168
|
+
* A protein screen entry with entities and optional ID
|
|
2169
|
+
*/
|
|
2170
|
+
interface Protein {
|
|
2171
|
+
/**
|
|
2172
|
+
* Entities that make up this protein complex
|
|
2173
|
+
*/
|
|
2174
|
+
entities: Array<Protein.ProteinEntity | Protein.RnaEntity | Protein.DnaEntity | Protein.LigandCcdEntity | Protein.LigandSmilesEntity>;
|
|
2175
|
+
/**
|
|
2176
|
+
* Optional client-provided identifier for this entry
|
|
2177
|
+
*/
|
|
2178
|
+
id?: string;
|
|
2179
|
+
}
|
|
2180
|
+
namespace Protein {
|
|
2181
|
+
interface ProteinEntity {
|
|
2182
|
+
/**
|
|
2183
|
+
* Chain IDs for this entity
|
|
2184
|
+
*/
|
|
2185
|
+
chain_ids: Array<string>;
|
|
2186
|
+
type: 'protein';
|
|
2187
|
+
/**
|
|
2188
|
+
* Amino acid sequence (one-letter codes)
|
|
2189
|
+
*/
|
|
2190
|
+
value: string;
|
|
2191
|
+
/**
|
|
2192
|
+
* Whether the sequence is cyclic
|
|
2193
|
+
*/
|
|
2194
|
+
cyclic?: boolean;
|
|
2195
|
+
/**
|
|
2196
|
+
* Post-translational modifications. Optional; defaults to an empty list when
|
|
2197
|
+
* omitted.
|
|
2198
|
+
*/
|
|
2199
|
+
modifications?: Array<ProteinEntity.CcdModification | ProteinEntity.SmilesModification>;
|
|
2200
|
+
}
|
|
2201
|
+
namespace ProteinEntity {
|
|
2202
|
+
interface CcdModification {
|
|
2203
|
+
/**
|
|
2204
|
+
* 0-based index of the residue to modify
|
|
2205
|
+
*/
|
|
2206
|
+
residue_index: number;
|
|
2207
|
+
type: 'ccd';
|
|
2208
|
+
/**
|
|
2209
|
+
* CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for
|
|
2210
|
+
* phosphoserine)
|
|
2211
|
+
*/
|
|
2212
|
+
value: string;
|
|
2213
|
+
}
|
|
2214
|
+
interface SmilesModification {
|
|
2215
|
+
/**
|
|
2216
|
+
* 0-based index of the residue to modify
|
|
2217
|
+
*/
|
|
2218
|
+
residue_index: number;
|
|
2219
|
+
type: 'smiles';
|
|
2220
|
+
/**
|
|
2221
|
+
* SMILES string for the modification
|
|
2222
|
+
*/
|
|
2223
|
+
value: string;
|
|
2224
|
+
}
|
|
2225
|
+
}
|
|
2226
|
+
interface RnaEntity {
|
|
2227
|
+
/**
|
|
2228
|
+
* Chain IDs for this entity
|
|
2229
|
+
*/
|
|
2230
|
+
chain_ids: Array<string>;
|
|
2231
|
+
type: 'rna';
|
|
2232
|
+
/**
|
|
2233
|
+
* RNA nucleotide sequence (A, C, G, U, N)
|
|
2234
|
+
*/
|
|
2235
|
+
value: string;
|
|
2236
|
+
/**
|
|
2237
|
+
* Whether the sequence is cyclic
|
|
2238
|
+
*/
|
|
2239
|
+
cyclic?: boolean;
|
|
2240
|
+
/**
|
|
2241
|
+
* Chemical modifications. Optional; defaults to an empty list when omitted.
|
|
2242
|
+
*/
|
|
2243
|
+
modifications?: Array<RnaEntity.CcdModification | RnaEntity.SmilesModification>;
|
|
2244
|
+
}
|
|
2245
|
+
namespace RnaEntity {
|
|
2246
|
+
interface CcdModification {
|
|
2247
|
+
/**
|
|
2248
|
+
* 0-based index of the residue to modify
|
|
2249
|
+
*/
|
|
2250
|
+
residue_index: number;
|
|
2251
|
+
type: 'ccd';
|
|
2252
|
+
/**
|
|
2253
|
+
* CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for
|
|
2254
|
+
* phosphoserine)
|
|
2255
|
+
*/
|
|
2256
|
+
value: string;
|
|
2257
|
+
}
|
|
2258
|
+
interface SmilesModification {
|
|
2259
|
+
/**
|
|
2260
|
+
* 0-based index of the residue to modify
|
|
2261
|
+
*/
|
|
2262
|
+
residue_index: number;
|
|
2263
|
+
type: 'smiles';
|
|
2264
|
+
/**
|
|
2265
|
+
* SMILES string for the modification
|
|
2266
|
+
*/
|
|
2267
|
+
value: string;
|
|
2268
|
+
}
|
|
2269
|
+
}
|
|
2270
|
+
interface DnaEntity {
|
|
2271
|
+
/**
|
|
2272
|
+
* Chain IDs for this entity
|
|
2273
|
+
*/
|
|
2274
|
+
chain_ids: Array<string>;
|
|
2275
|
+
type: 'dna';
|
|
2276
|
+
/**
|
|
2277
|
+
* DNA nucleotide sequence (A, C, G, T, N)
|
|
2278
|
+
*/
|
|
2279
|
+
value: string;
|
|
2280
|
+
/**
|
|
2281
|
+
* Whether the sequence is cyclic
|
|
2282
|
+
*/
|
|
2283
|
+
cyclic?: boolean;
|
|
2284
|
+
/**
|
|
2285
|
+
* Chemical modifications. Optional; defaults to an empty list when omitted.
|
|
2286
|
+
*/
|
|
2287
|
+
modifications?: Array<DnaEntity.CcdModification | DnaEntity.SmilesModification>;
|
|
2288
|
+
}
|
|
2289
|
+
namespace DnaEntity {
|
|
2290
|
+
interface CcdModification {
|
|
2291
|
+
/**
|
|
2292
|
+
* 0-based index of the residue to modify
|
|
2293
|
+
*/
|
|
2294
|
+
residue_index: number;
|
|
2295
|
+
type: 'ccd';
|
|
2296
|
+
/**
|
|
2297
|
+
* CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for
|
|
2298
|
+
* phosphoserine)
|
|
2299
|
+
*/
|
|
2300
|
+
value: string;
|
|
2301
|
+
}
|
|
2302
|
+
interface SmilesModification {
|
|
2303
|
+
/**
|
|
2304
|
+
* 0-based index of the residue to modify
|
|
2305
|
+
*/
|
|
2306
|
+
residue_index: number;
|
|
2307
|
+
type: 'smiles';
|
|
2308
|
+
/**
|
|
2309
|
+
* SMILES string for the modification
|
|
2310
|
+
*/
|
|
2311
|
+
value: string;
|
|
2312
|
+
}
|
|
2313
|
+
}
|
|
2314
|
+
interface LigandCcdEntity {
|
|
2315
|
+
/**
|
|
2316
|
+
* Chain IDs for this ligand
|
|
2317
|
+
*/
|
|
2318
|
+
chain_ids: Array<string>;
|
|
2319
|
+
type: 'ligand_ccd';
|
|
2320
|
+
/**
|
|
2321
|
+
* CCD code (e.g., ATP, ADP)
|
|
2322
|
+
*/
|
|
2323
|
+
value: string;
|
|
2324
|
+
}
|
|
2325
|
+
interface LigandSmilesEntity {
|
|
2326
|
+
/**
|
|
2327
|
+
* Chain IDs for this ligand
|
|
2328
|
+
*/
|
|
2329
|
+
chain_ids: Array<string>;
|
|
2330
|
+
type: 'ligand_smiles';
|
|
2331
|
+
/**
|
|
2332
|
+
* SMILES string representing the ligand
|
|
2333
|
+
*/
|
|
2334
|
+
value: string;
|
|
2335
|
+
}
|
|
2336
|
+
}
|
|
2337
|
+
/**
|
|
2338
|
+
* Target defined by an uploaded 3D structure (CIF or PDB file). Only chains
|
|
2339
|
+
* included in chain_selection are used.
|
|
2340
|
+
*/
|
|
2341
|
+
interface StructureTemplateTarget {
|
|
2342
|
+
/**
|
|
2343
|
+
* Chains selected from the uploaded structure, keyed by chain ID. Only chains
|
|
2344
|
+
* listed here are included in the engine run — any chains omitted from this
|
|
2345
|
+
* mapping are ignored. Each value defines which residues to keep, which are
|
|
2346
|
+
* epitope residues, and which are flexible.
|
|
2347
|
+
*/
|
|
2348
|
+
chain_selection: {
|
|
2349
|
+
[key: string]: StructureTemplateTarget.StructureTemplateTargetPolymerChainSpec | StructureTemplateTarget.StructureTemplateTargetLigandChainSpec;
|
|
2350
|
+
};
|
|
2351
|
+
/**
|
|
2352
|
+
* How to provide a CIF structure file. URLs are auto-detected; base64 uploads must
|
|
2353
|
+
* use chemical/x-cif media type.
|
|
2354
|
+
*/
|
|
2355
|
+
structure: StructureTemplateTarget.URLSource | StructureTemplateTarget.CifBase64Source;
|
|
2356
|
+
type: 'structure_template';
|
|
2357
|
+
}
|
|
2358
|
+
namespace StructureTemplateTarget {
|
|
2359
|
+
/**
|
|
2360
|
+
* Per-chain specification for a polymer (protein/RNA/DNA) chain in a structure
|
|
2361
|
+
* template target.
|
|
2362
|
+
*/
|
|
2363
|
+
interface StructureTemplateTargetPolymerChainSpec {
|
|
2364
|
+
chain_type: 'polymer';
|
|
2365
|
+
/**
|
|
2366
|
+
* 0-indexed residue indices to retain from this chain, or 'all' to keep all
|
|
2367
|
+
* residues. Residues not listed are excluded from the engine run.
|
|
2368
|
+
*/
|
|
2369
|
+
crop_residues: Array<number> | 'all';
|
|
2370
|
+
/**
|
|
2371
|
+
* 0-indexed residue indices where binder contact is desired (the epitope). All
|
|
2372
|
+
* indices must be present in crop_residues.
|
|
2373
|
+
*/
|
|
2374
|
+
epitope_residues?: Array<number>;
|
|
2375
|
+
/**
|
|
2376
|
+
* 0-indexed residue indices allowed to move during design (e.g. flexible loop
|
|
2377
|
+
* regions). All indices must be present in crop_residues.
|
|
2378
|
+
*/
|
|
2379
|
+
flexible_residues?: Array<number>;
|
|
2380
|
+
}
|
|
2381
|
+
/**
|
|
2382
|
+
* Per-chain specification for a ligand chain in a structure template target. The
|
|
2383
|
+
* full ligand is always included.
|
|
2384
|
+
*/
|
|
2385
|
+
interface StructureTemplateTargetLigandChainSpec {
|
|
2386
|
+
chain_type: 'ligand';
|
|
2387
|
+
}
|
|
2388
|
+
interface URLSource {
|
|
2389
|
+
type: 'url';
|
|
2390
|
+
url: string;
|
|
2391
|
+
}
|
|
2392
|
+
interface CifBase64Source {
|
|
2393
|
+
/**
|
|
2394
|
+
* Base64-encoded CIF file contents
|
|
2395
|
+
*/
|
|
2396
|
+
data: string;
|
|
2397
|
+
/**
|
|
2398
|
+
* Must be chemical/x-cif for CIF files
|
|
2399
|
+
*/
|
|
2400
|
+
media_type: 'chemical/x-cif';
|
|
2401
|
+
type: 'base64';
|
|
2402
|
+
}
|
|
2403
|
+
}
|
|
2404
|
+
/**
|
|
2405
|
+
* Target defined by sequences only, without a 3D structure template
|
|
2406
|
+
*/
|
|
2407
|
+
interface NoTemplateTarget {
|
|
2408
|
+
/**
|
|
2409
|
+
* Entities (proteins, RNA, DNA, ligands) defining the target complex.
|
|
2410
|
+
*/
|
|
2411
|
+
entities: Array<NoTemplateTarget.ProteinEntity | NoTemplateTarget.RnaEntity | NoTemplateTarget.DnaEntity | NoTemplateTarget.LigandCcdEntity | NoTemplateTarget.LigandSmilesEntity>;
|
|
2412
|
+
type: 'no_template';
|
|
2413
|
+
/**
|
|
2414
|
+
* Covalent bond constraints between atoms in the target complex. Atom-level ligand
|
|
2415
|
+
* references currently support ligand_ccd only; ligand_smiles is unsupported.
|
|
2416
|
+
*/
|
|
2417
|
+
bonds?: Array<NoTemplateTarget.Bond>;
|
|
2418
|
+
/**
|
|
2419
|
+
* Structural constraints (pocket and contact). Atom-level ligand references
|
|
2420
|
+
* currently support ligand_ccd only; ligand_smiles is unsupported.
|
|
2421
|
+
*/
|
|
2422
|
+
constraints?: Array<NoTemplateTarget.PocketConstraint | NoTemplateTarget.ContactConstraint>;
|
|
2423
|
+
/**
|
|
2424
|
+
* Chain IDs of ligand entities that are part of the binding epitope. Ligands are
|
|
2425
|
+
* marked as epitope in full (no residue-level selection).
|
|
2426
|
+
*/
|
|
2427
|
+
epitope_ligand_chains?: Array<string>;
|
|
2428
|
+
/**
|
|
2429
|
+
* Polymer chain residues where binder contact is desired (the epitope). Each key
|
|
2430
|
+
* is a chain ID of a polymer entity, each value is an array of 0-indexed residue
|
|
2431
|
+
* indices.
|
|
2432
|
+
*/
|
|
2433
|
+
epitope_residues?: {
|
|
2434
|
+
[key: string]: Array<number>;
|
|
2435
|
+
};
|
|
2436
|
+
}
|
|
2437
|
+
namespace NoTemplateTarget {
|
|
2438
|
+
interface ProteinEntity {
|
|
2439
|
+
/**
|
|
2440
|
+
* Chain IDs for this entity
|
|
2441
|
+
*/
|
|
2442
|
+
chain_ids: Array<string>;
|
|
2443
|
+
type: 'protein';
|
|
2444
|
+
/**
|
|
2445
|
+
* Amino acid sequence (one-letter codes)
|
|
2446
|
+
*/
|
|
2447
|
+
value: string;
|
|
2448
|
+
/**
|
|
2449
|
+
* Whether the sequence is cyclic
|
|
2450
|
+
*/
|
|
2451
|
+
cyclic?: boolean;
|
|
2452
|
+
/**
|
|
2453
|
+
* Post-translational modifications. Optional; defaults to an empty list when
|
|
2454
|
+
* omitted.
|
|
2455
|
+
*/
|
|
2456
|
+
modifications?: Array<ProteinEntity.CcdModification | ProteinEntity.SmilesModification>;
|
|
2457
|
+
}
|
|
2458
|
+
namespace ProteinEntity {
|
|
2459
|
+
interface CcdModification {
|
|
2460
|
+
/**
|
|
2461
|
+
* 0-based index of the residue to modify
|
|
2462
|
+
*/
|
|
2463
|
+
residue_index: number;
|
|
2464
|
+
type: 'ccd';
|
|
2465
|
+
/**
|
|
2466
|
+
* CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for
|
|
2467
|
+
* phosphoserine)
|
|
2468
|
+
*/
|
|
2469
|
+
value: string;
|
|
2470
|
+
}
|
|
2471
|
+
interface SmilesModification {
|
|
2472
|
+
/**
|
|
2473
|
+
* 0-based index of the residue to modify
|
|
2474
|
+
*/
|
|
2475
|
+
residue_index: number;
|
|
2476
|
+
type: 'smiles';
|
|
2477
|
+
/**
|
|
2478
|
+
* SMILES string for the modification
|
|
2479
|
+
*/
|
|
2480
|
+
value: string;
|
|
2481
|
+
}
|
|
2482
|
+
}
|
|
2483
|
+
interface RnaEntity {
|
|
2484
|
+
/**
|
|
2485
|
+
* Chain IDs for this entity
|
|
2486
|
+
*/
|
|
2487
|
+
chain_ids: Array<string>;
|
|
2488
|
+
type: 'rna';
|
|
2489
|
+
/**
|
|
2490
|
+
* RNA nucleotide sequence (A, C, G, U, N)
|
|
2491
|
+
*/
|
|
2492
|
+
value: string;
|
|
2493
|
+
/**
|
|
2494
|
+
* Whether the sequence is cyclic
|
|
2495
|
+
*/
|
|
2496
|
+
cyclic?: boolean;
|
|
2497
|
+
/**
|
|
2498
|
+
* Chemical modifications. Optional; defaults to an empty list when omitted.
|
|
2499
|
+
*/
|
|
2500
|
+
modifications?: Array<RnaEntity.CcdModification | RnaEntity.SmilesModification>;
|
|
2501
|
+
}
|
|
2502
|
+
namespace RnaEntity {
|
|
2503
|
+
interface CcdModification {
|
|
2504
|
+
/**
|
|
2505
|
+
* 0-based index of the residue to modify
|
|
2506
|
+
*/
|
|
2507
|
+
residue_index: number;
|
|
2508
|
+
type: 'ccd';
|
|
2509
|
+
/**
|
|
2510
|
+
* CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for
|
|
2511
|
+
* phosphoserine)
|
|
2512
|
+
*/
|
|
2513
|
+
value: string;
|
|
2514
|
+
}
|
|
2515
|
+
interface SmilesModification {
|
|
2516
|
+
/**
|
|
2517
|
+
* 0-based index of the residue to modify
|
|
2518
|
+
*/
|
|
2519
|
+
residue_index: number;
|
|
2520
|
+
type: 'smiles';
|
|
2521
|
+
/**
|
|
2522
|
+
* SMILES string for the modification
|
|
2523
|
+
*/
|
|
2524
|
+
value: string;
|
|
2525
|
+
}
|
|
2526
|
+
}
|
|
2527
|
+
interface DnaEntity {
|
|
2528
|
+
/**
|
|
2529
|
+
* Chain IDs for this entity
|
|
2530
|
+
*/
|
|
2531
|
+
chain_ids: Array<string>;
|
|
2532
|
+
type: 'dna';
|
|
2533
|
+
/**
|
|
2534
|
+
* DNA nucleotide sequence (A, C, G, T, N)
|
|
2535
|
+
*/
|
|
2536
|
+
value: string;
|
|
2537
|
+
/**
|
|
2538
|
+
* Whether the sequence is cyclic
|
|
2539
|
+
*/
|
|
2540
|
+
cyclic?: boolean;
|
|
2541
|
+
/**
|
|
2542
|
+
* Chemical modifications. Optional; defaults to an empty list when omitted.
|
|
2543
|
+
*/
|
|
2544
|
+
modifications?: Array<DnaEntity.CcdModification | DnaEntity.SmilesModification>;
|
|
2545
|
+
}
|
|
2546
|
+
namespace DnaEntity {
|
|
2547
|
+
interface CcdModification {
|
|
2548
|
+
/**
|
|
2549
|
+
* 0-based index of the residue to modify
|
|
2550
|
+
*/
|
|
2551
|
+
residue_index: number;
|
|
2552
|
+
type: 'ccd';
|
|
2553
|
+
/**
|
|
2554
|
+
* CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for
|
|
2555
|
+
* phosphoserine)
|
|
2556
|
+
*/
|
|
2557
|
+
value: string;
|
|
2558
|
+
}
|
|
2559
|
+
interface SmilesModification {
|
|
2560
|
+
/**
|
|
2561
|
+
* 0-based index of the residue to modify
|
|
2562
|
+
*/
|
|
2563
|
+
residue_index: number;
|
|
2564
|
+
type: 'smiles';
|
|
2565
|
+
/**
|
|
2566
|
+
* SMILES string for the modification
|
|
2567
|
+
*/
|
|
2568
|
+
value: string;
|
|
2569
|
+
}
|
|
2570
|
+
}
|
|
2571
|
+
interface LigandCcdEntity {
|
|
2572
|
+
/**
|
|
2573
|
+
* Chain IDs for this ligand
|
|
2574
|
+
*/
|
|
2575
|
+
chain_ids: Array<string>;
|
|
2576
|
+
type: 'ligand_ccd';
|
|
2577
|
+
/**
|
|
2578
|
+
* CCD code (e.g., ATP, ADP)
|
|
2579
|
+
*/
|
|
2580
|
+
value: string;
|
|
2581
|
+
}
|
|
2582
|
+
interface LigandSmilesEntity {
|
|
2583
|
+
/**
|
|
2584
|
+
* Chain IDs for this ligand
|
|
2585
|
+
*/
|
|
2586
|
+
chain_ids: Array<string>;
|
|
2587
|
+
type: 'ligand_smiles';
|
|
2588
|
+
/**
|
|
2589
|
+
* SMILES string representing the ligand
|
|
2590
|
+
*/
|
|
2591
|
+
value: string;
|
|
2592
|
+
}
|
|
2593
|
+
/**
|
|
2594
|
+
* Bond between two atoms. Atom-level ligand references currently support
|
|
2595
|
+
* ligand_ccd entities only; ligand_smiles is unsupported.
|
|
2596
|
+
*/
|
|
2597
|
+
interface Bond {
|
|
2598
|
+
/**
|
|
2599
|
+
* Ligand atom reference. Atom-level ligand references currently support ligand_ccd
|
|
2600
|
+
* entities only; ligand_smiles is unsupported.
|
|
2601
|
+
*/
|
|
2602
|
+
atom1: Bond.LigandAtom | Bond.PolymerAtom;
|
|
2603
|
+
/**
|
|
2604
|
+
* Ligand atom reference. Atom-level ligand references currently support ligand_ccd
|
|
2605
|
+
* entities only; ligand_smiles is unsupported.
|
|
2606
|
+
*/
|
|
2607
|
+
atom2: Bond.LigandAtom | Bond.PolymerAtom;
|
|
2608
|
+
}
|
|
2609
|
+
namespace Bond {
|
|
2610
|
+
/**
|
|
2611
|
+
* Ligand atom reference. Atom-level ligand references currently support ligand_ccd
|
|
2612
|
+
* entities only; ligand_smiles is unsupported.
|
|
2613
|
+
*/
|
|
2614
|
+
interface LigandAtom {
|
|
2615
|
+
/**
|
|
2616
|
+
* Standardized atom name (verifiable in CIF file on RCSB). Atom-level references
|
|
2617
|
+
* to ligand_smiles entities are currently unsupported; use ligand_ccd instead.
|
|
2618
|
+
*/
|
|
2619
|
+
atom_name: string;
|
|
2620
|
+
/**
|
|
2621
|
+
* Chain ID containing the atom
|
|
2622
|
+
*/
|
|
2623
|
+
chain_id: string;
|
|
2624
|
+
type: 'ligand_atom';
|
|
2625
|
+
}
|
|
2626
|
+
interface PolymerAtom {
|
|
2627
|
+
/**
|
|
2628
|
+
* Standardized atom name (verifiable in CIF file on RCSB)
|
|
2629
|
+
*/
|
|
2630
|
+
atom_name: string;
|
|
2631
|
+
/**
|
|
2632
|
+
* Chain ID containing the atom
|
|
2633
|
+
*/
|
|
2634
|
+
chain_id: string;
|
|
2635
|
+
/**
|
|
2636
|
+
* 0-based residue index
|
|
2637
|
+
*/
|
|
2638
|
+
residue_index: number;
|
|
2639
|
+
type: 'polymer_atom';
|
|
2640
|
+
}
|
|
2641
|
+
/**
|
|
2642
|
+
* Ligand atom reference. Atom-level ligand references currently support ligand_ccd
|
|
2643
|
+
* entities only; ligand_smiles is unsupported.
|
|
2644
|
+
*/
|
|
2645
|
+
interface LigandAtom {
|
|
2646
|
+
/**
|
|
2647
|
+
* Standardized atom name (verifiable in CIF file on RCSB). Atom-level references
|
|
2648
|
+
* to ligand_smiles entities are currently unsupported; use ligand_ccd instead.
|
|
2649
|
+
*/
|
|
2650
|
+
atom_name: string;
|
|
2651
|
+
/**
|
|
2652
|
+
* Chain ID containing the atom
|
|
2653
|
+
*/
|
|
2654
|
+
chain_id: string;
|
|
2655
|
+
type: 'ligand_atom';
|
|
2656
|
+
}
|
|
2657
|
+
interface PolymerAtom {
|
|
2658
|
+
/**
|
|
2659
|
+
* Standardized atom name (verifiable in CIF file on RCSB)
|
|
2660
|
+
*/
|
|
2661
|
+
atom_name: string;
|
|
2662
|
+
/**
|
|
2663
|
+
* Chain ID containing the atom
|
|
2664
|
+
*/
|
|
2665
|
+
chain_id: string;
|
|
2666
|
+
/**
|
|
2667
|
+
* 0-based residue index
|
|
2668
|
+
*/
|
|
2669
|
+
residue_index: number;
|
|
2670
|
+
type: 'polymer_atom';
|
|
2671
|
+
}
|
|
2672
|
+
}
|
|
2673
|
+
/**
|
|
2674
|
+
* Constrains the binder to interact with specific pocket residues on the target.
|
|
2675
|
+
*/
|
|
2676
|
+
interface PocketConstraint {
|
|
2677
|
+
/**
|
|
2678
|
+
* Chain ID of the binder molecule
|
|
2679
|
+
*/
|
|
2680
|
+
binder_chain_id: string;
|
|
2681
|
+
/**
|
|
2682
|
+
* Binding pocket residues keyed by chain ID. Each key is a chain ID (e.g. "A") and
|
|
2683
|
+
* the value is an array of 0-indexed residue indices that define the pocket on
|
|
2684
|
+
* that chain.
|
|
2685
|
+
*/
|
|
2686
|
+
contact_residues: {
|
|
2687
|
+
[key: string]: Array<number>;
|
|
2688
|
+
};
|
|
2689
|
+
/**
|
|
2690
|
+
* Maximum allowed distance in Angstroms between binder and pocket residues.
|
|
2691
|
+
* Typical range: 4-8 A.
|
|
2692
|
+
*/
|
|
2693
|
+
max_distance_angstrom: number;
|
|
2694
|
+
type: 'pocket';
|
|
2695
|
+
/**
|
|
2696
|
+
* Whether to force the constraint
|
|
2697
|
+
*/
|
|
2698
|
+
force?: boolean;
|
|
2699
|
+
}
|
|
2700
|
+
/**
|
|
2701
|
+
* Contact constraint between two tokens. Atom-level ligand references currently
|
|
2702
|
+
* support ligand_ccd entities only; ligand_smiles is unsupported.
|
|
2703
|
+
*/
|
|
2704
|
+
interface ContactConstraint {
|
|
2705
|
+
/**
|
|
2706
|
+
* Maximum distance in Angstroms
|
|
2707
|
+
*/
|
|
2708
|
+
max_distance_angstrom: number;
|
|
2709
|
+
/**
|
|
2710
|
+
* Ligand contact token. Atom-level ligand references currently support ligand_ccd
|
|
2711
|
+
* entities only; ligand_smiles is unsupported.
|
|
2712
|
+
*/
|
|
2713
|
+
token1: ContactConstraint.PolymerContactToken | ContactConstraint.LigandContactToken;
|
|
2714
|
+
/**
|
|
2715
|
+
* Ligand contact token. Atom-level ligand references currently support ligand_ccd
|
|
2716
|
+
* entities only; ligand_smiles is unsupported.
|
|
2717
|
+
*/
|
|
2718
|
+
token2: ContactConstraint.PolymerContactToken | ContactConstraint.LigandContactToken;
|
|
2719
|
+
type: 'contact';
|
|
2720
|
+
/**
|
|
2721
|
+
* Whether to force the constraint
|
|
2722
|
+
*/
|
|
2723
|
+
force?: boolean;
|
|
2724
|
+
}
|
|
2725
|
+
namespace ContactConstraint {
|
|
2726
|
+
interface PolymerContactToken {
|
|
2727
|
+
/**
|
|
2728
|
+
* Chain ID
|
|
2729
|
+
*/
|
|
2730
|
+
chain_id: string;
|
|
2731
|
+
/**
|
|
2732
|
+
* 0-based residue index
|
|
2733
|
+
*/
|
|
2734
|
+
residue_index: number;
|
|
2735
|
+
type: 'polymer_contact';
|
|
2736
|
+
}
|
|
2737
|
+
/**
|
|
2738
|
+
* Ligand contact token. Atom-level ligand references currently support ligand_ccd
|
|
2739
|
+
* entities only; ligand_smiles is unsupported.
|
|
2740
|
+
*/
|
|
2741
|
+
interface LigandContactToken {
|
|
2742
|
+
/**
|
|
2743
|
+
* Atom name. Atom-level references to ligand_smiles entities are currently
|
|
2744
|
+
* unsupported; use ligand_ccd instead.
|
|
2745
|
+
*/
|
|
2746
|
+
atom_name: string;
|
|
2747
|
+
/**
|
|
2748
|
+
* Chain ID
|
|
2749
|
+
*/
|
|
2750
|
+
chain_id: string;
|
|
2751
|
+
type: 'ligand_contact';
|
|
2752
|
+
}
|
|
2753
|
+
interface PolymerContactToken {
|
|
2754
|
+
/**
|
|
2755
|
+
* Chain ID
|
|
2756
|
+
*/
|
|
2757
|
+
chain_id: string;
|
|
2758
|
+
/**
|
|
2759
|
+
* 0-based residue index
|
|
2760
|
+
*/
|
|
2761
|
+
residue_index: number;
|
|
2762
|
+
type: 'polymer_contact';
|
|
2763
|
+
}
|
|
2764
|
+
/**
|
|
2765
|
+
* Ligand contact token. Atom-level ligand references currently support ligand_ccd
|
|
2766
|
+
* entities only; ligand_smiles is unsupported.
|
|
2767
|
+
*/
|
|
2768
|
+
interface LigandContactToken {
|
|
2769
|
+
/**
|
|
2770
|
+
* Atom name. Atom-level references to ligand_smiles entities are currently
|
|
2771
|
+
* unsupported; use ligand_ccd instead.
|
|
2772
|
+
*/
|
|
2773
|
+
atom_name: string;
|
|
2774
|
+
/**
|
|
2775
|
+
* Chain ID
|
|
2776
|
+
*/
|
|
2777
|
+
chain_id: string;
|
|
2778
|
+
type: 'ligand_contact';
|
|
2779
|
+
}
|
|
2780
|
+
}
|
|
2781
|
+
}
|
|
2782
|
+
}
|
|
2783
|
+
export interface LibraryScreenListResultsParams extends CursorPageParams {
|
|
2784
|
+
/**
|
|
2785
|
+
* Workspace ID. Only used with admin API keys. Ignored (or validated) for
|
|
2786
|
+
* workspace-scoped keys.
|
|
2787
|
+
*/
|
|
2788
|
+
workspace_id?: string;
|
|
2789
|
+
}
|
|
2790
|
+
export interface LibraryScreenStartParams {
|
|
2791
|
+
/**
|
|
2792
|
+
* List of protein entries to screen.
|
|
2793
|
+
*/
|
|
2794
|
+
proteins: Array<LibraryScreenStartParams.Protein>;
|
|
2795
|
+
/**
|
|
2796
|
+
* Target specification (structure template or template-free)
|
|
2797
|
+
*/
|
|
2798
|
+
target: LibraryScreenStartParams.StructureTemplateTarget | LibraryScreenStartParams.NoTemplateTarget;
|
|
2799
|
+
/**
|
|
2800
|
+
* Client-provided key to prevent duplicate submissions on retries
|
|
2801
|
+
*/
|
|
2802
|
+
idempotency_key?: string;
|
|
2803
|
+
/**
|
|
2804
|
+
* Target workspace ID (admin keys only; ignored for workspace keys)
|
|
2805
|
+
*/
|
|
2806
|
+
workspace_id?: string;
|
|
2807
|
+
}
|
|
2808
|
+
export declare namespace LibraryScreenStartParams {
|
|
2809
|
+
/**
|
|
2810
|
+
* A protein screen entry with entities and optional ID
|
|
2811
|
+
*/
|
|
2812
|
+
interface Protein {
|
|
2813
|
+
/**
|
|
2814
|
+
* Entities that make up this protein complex
|
|
2815
|
+
*/
|
|
2816
|
+
entities: Array<Protein.ProteinEntity | Protein.RnaEntity | Protein.DnaEntity | Protein.LigandCcdEntity | Protein.LigandSmilesEntity>;
|
|
2817
|
+
/**
|
|
2818
|
+
* Optional client-provided identifier for this entry
|
|
2819
|
+
*/
|
|
2820
|
+
id?: string;
|
|
2821
|
+
}
|
|
2822
|
+
namespace Protein {
|
|
2823
|
+
interface ProteinEntity {
|
|
2824
|
+
/**
|
|
2825
|
+
* Chain IDs for this entity
|
|
2826
|
+
*/
|
|
2827
|
+
chain_ids: Array<string>;
|
|
2828
|
+
type: 'protein';
|
|
2829
|
+
/**
|
|
2830
|
+
* Amino acid sequence (one-letter codes)
|
|
2831
|
+
*/
|
|
2832
|
+
value: string;
|
|
2833
|
+
/**
|
|
2834
|
+
* Whether the sequence is cyclic
|
|
2835
|
+
*/
|
|
2836
|
+
cyclic?: boolean;
|
|
2837
|
+
/**
|
|
2838
|
+
* Post-translational modifications. Optional; defaults to an empty list when
|
|
2839
|
+
* omitted.
|
|
2840
|
+
*/
|
|
2841
|
+
modifications?: Array<ProteinEntity.CcdModification | ProteinEntity.SmilesModification>;
|
|
2842
|
+
}
|
|
2843
|
+
namespace ProteinEntity {
|
|
2844
|
+
interface CcdModification {
|
|
2845
|
+
/**
|
|
2846
|
+
* 0-based index of the residue to modify
|
|
2847
|
+
*/
|
|
2848
|
+
residue_index: number;
|
|
2849
|
+
type: 'ccd';
|
|
2850
|
+
/**
|
|
2851
|
+
* CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for
|
|
2852
|
+
* phosphoserine)
|
|
2853
|
+
*/
|
|
2854
|
+
value: string;
|
|
2855
|
+
}
|
|
2856
|
+
interface SmilesModification {
|
|
2857
|
+
/**
|
|
2858
|
+
* 0-based index of the residue to modify
|
|
2859
|
+
*/
|
|
2860
|
+
residue_index: number;
|
|
2861
|
+
type: 'smiles';
|
|
2862
|
+
/**
|
|
2863
|
+
* SMILES string for the modification
|
|
2864
|
+
*/
|
|
2865
|
+
value: string;
|
|
2866
|
+
}
|
|
2867
|
+
}
|
|
2868
|
+
interface RnaEntity {
|
|
2869
|
+
/**
|
|
2870
|
+
* Chain IDs for this entity
|
|
2871
|
+
*/
|
|
2872
|
+
chain_ids: Array<string>;
|
|
2873
|
+
type: 'rna';
|
|
2874
|
+
/**
|
|
2875
|
+
* RNA nucleotide sequence (A, C, G, U, N)
|
|
2876
|
+
*/
|
|
2877
|
+
value: string;
|
|
2878
|
+
/**
|
|
2879
|
+
* Whether the sequence is cyclic
|
|
2880
|
+
*/
|
|
2881
|
+
cyclic?: boolean;
|
|
2882
|
+
/**
|
|
2883
|
+
* Chemical modifications. Optional; defaults to an empty list when omitted.
|
|
2884
|
+
*/
|
|
2885
|
+
modifications?: Array<RnaEntity.CcdModification | RnaEntity.SmilesModification>;
|
|
2886
|
+
}
|
|
2887
|
+
namespace RnaEntity {
|
|
2888
|
+
interface CcdModification {
|
|
2889
|
+
/**
|
|
2890
|
+
* 0-based index of the residue to modify
|
|
2891
|
+
*/
|
|
2892
|
+
residue_index: number;
|
|
2893
|
+
type: 'ccd';
|
|
2894
|
+
/**
|
|
2895
|
+
* CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for
|
|
2896
|
+
* phosphoserine)
|
|
2897
|
+
*/
|
|
2898
|
+
value: string;
|
|
2899
|
+
}
|
|
2900
|
+
interface SmilesModification {
|
|
2901
|
+
/**
|
|
2902
|
+
* 0-based index of the residue to modify
|
|
2903
|
+
*/
|
|
2904
|
+
residue_index: number;
|
|
2905
|
+
type: 'smiles';
|
|
2906
|
+
/**
|
|
2907
|
+
* SMILES string for the modification
|
|
2908
|
+
*/
|
|
2909
|
+
value: string;
|
|
2910
|
+
}
|
|
2911
|
+
}
|
|
2912
|
+
interface DnaEntity {
|
|
2913
|
+
/**
|
|
2914
|
+
* Chain IDs for this entity
|
|
2915
|
+
*/
|
|
2916
|
+
chain_ids: Array<string>;
|
|
2917
|
+
type: 'dna';
|
|
2918
|
+
/**
|
|
2919
|
+
* DNA nucleotide sequence (A, C, G, T, N)
|
|
2920
|
+
*/
|
|
2921
|
+
value: string;
|
|
2922
|
+
/**
|
|
2923
|
+
* Whether the sequence is cyclic
|
|
2924
|
+
*/
|
|
2925
|
+
cyclic?: boolean;
|
|
2926
|
+
/**
|
|
2927
|
+
* Chemical modifications. Optional; defaults to an empty list when omitted.
|
|
2928
|
+
*/
|
|
2929
|
+
modifications?: Array<DnaEntity.CcdModification | DnaEntity.SmilesModification>;
|
|
2930
|
+
}
|
|
2931
|
+
namespace DnaEntity {
|
|
2932
|
+
interface CcdModification {
|
|
2933
|
+
/**
|
|
2934
|
+
* 0-based index of the residue to modify
|
|
2935
|
+
*/
|
|
2936
|
+
residue_index: number;
|
|
2937
|
+
type: 'ccd';
|
|
2938
|
+
/**
|
|
2939
|
+
* CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for
|
|
2940
|
+
* phosphoserine)
|
|
2941
|
+
*/
|
|
2942
|
+
value: string;
|
|
2943
|
+
}
|
|
2944
|
+
interface SmilesModification {
|
|
2945
|
+
/**
|
|
2946
|
+
* 0-based index of the residue to modify
|
|
2947
|
+
*/
|
|
2948
|
+
residue_index: number;
|
|
2949
|
+
type: 'smiles';
|
|
2950
|
+
/**
|
|
2951
|
+
* SMILES string for the modification
|
|
2952
|
+
*/
|
|
2953
|
+
value: string;
|
|
2954
|
+
}
|
|
2955
|
+
}
|
|
2956
|
+
interface LigandCcdEntity {
|
|
2957
|
+
/**
|
|
2958
|
+
* Chain IDs for this ligand
|
|
2959
|
+
*/
|
|
2960
|
+
chain_ids: Array<string>;
|
|
2961
|
+
type: 'ligand_ccd';
|
|
2962
|
+
/**
|
|
2963
|
+
* CCD code (e.g., ATP, ADP)
|
|
2964
|
+
*/
|
|
2965
|
+
value: string;
|
|
2966
|
+
}
|
|
2967
|
+
interface LigandSmilesEntity {
|
|
2968
|
+
/**
|
|
2969
|
+
* Chain IDs for this ligand
|
|
2970
|
+
*/
|
|
2971
|
+
chain_ids: Array<string>;
|
|
2972
|
+
type: 'ligand_smiles';
|
|
2973
|
+
/**
|
|
2974
|
+
* SMILES string representing the ligand
|
|
2975
|
+
*/
|
|
2976
|
+
value: string;
|
|
2977
|
+
}
|
|
2978
|
+
}
|
|
2979
|
+
/**
|
|
2980
|
+
* Target defined by an uploaded 3D structure (CIF or PDB file). Only chains
|
|
2981
|
+
* included in chain_selection are used.
|
|
2982
|
+
*/
|
|
2983
|
+
interface StructureTemplateTarget {
|
|
2984
|
+
/**
|
|
2985
|
+
* Chains selected from the uploaded structure, keyed by chain ID. Only chains
|
|
2986
|
+
* listed here are included in the engine run — any chains omitted from this
|
|
2987
|
+
* mapping are ignored. Each value defines which residues to keep, which are
|
|
2988
|
+
* epitope residues, and which are flexible.
|
|
2989
|
+
*/
|
|
2990
|
+
chain_selection: {
|
|
2991
|
+
[key: string]: StructureTemplateTarget.StructureTemplateTargetPolymerChainSpec | StructureTemplateTarget.StructureTemplateTargetLigandChainSpec;
|
|
2992
|
+
};
|
|
2993
|
+
/**
|
|
2994
|
+
* How to provide a CIF structure file. URLs are auto-detected; base64 uploads must
|
|
2995
|
+
* use chemical/x-cif media type.
|
|
2996
|
+
*/
|
|
2997
|
+
structure: StructureTemplateTarget.URLSource | StructureTemplateTarget.CifBase64Source;
|
|
2998
|
+
type: 'structure_template';
|
|
2999
|
+
}
|
|
3000
|
+
namespace StructureTemplateTarget {
|
|
3001
|
+
/**
|
|
3002
|
+
* Per-chain specification for a polymer (protein/RNA/DNA) chain in a structure
|
|
3003
|
+
* template target.
|
|
3004
|
+
*/
|
|
3005
|
+
interface StructureTemplateTargetPolymerChainSpec {
|
|
3006
|
+
chain_type: 'polymer';
|
|
3007
|
+
/**
|
|
3008
|
+
* 0-indexed residue indices to retain from this chain, or 'all' to keep all
|
|
3009
|
+
* residues. Residues not listed are excluded from the engine run.
|
|
3010
|
+
*/
|
|
3011
|
+
crop_residues: Array<number> | 'all';
|
|
3012
|
+
/**
|
|
3013
|
+
* 0-indexed residue indices where binder contact is desired (the epitope). All
|
|
3014
|
+
* indices must be present in crop_residues.
|
|
3015
|
+
*/
|
|
3016
|
+
epitope_residues?: Array<number>;
|
|
3017
|
+
/**
|
|
3018
|
+
* 0-indexed residue indices allowed to move during design (e.g. flexible loop
|
|
3019
|
+
* regions). All indices must be present in crop_residues.
|
|
3020
|
+
*/
|
|
3021
|
+
flexible_residues?: Array<number>;
|
|
3022
|
+
}
|
|
3023
|
+
/**
|
|
3024
|
+
* Per-chain specification for a ligand chain in a structure template target. The
|
|
3025
|
+
* full ligand is always included.
|
|
3026
|
+
*/
|
|
3027
|
+
interface StructureTemplateTargetLigandChainSpec {
|
|
3028
|
+
chain_type: 'ligand';
|
|
3029
|
+
}
|
|
3030
|
+
interface URLSource {
|
|
3031
|
+
type: 'url';
|
|
3032
|
+
url: string;
|
|
3033
|
+
}
|
|
3034
|
+
interface CifBase64Source {
|
|
3035
|
+
/**
|
|
3036
|
+
* Base64-encoded CIF file contents
|
|
3037
|
+
*/
|
|
3038
|
+
data: string;
|
|
3039
|
+
/**
|
|
3040
|
+
* Must be chemical/x-cif for CIF files
|
|
3041
|
+
*/
|
|
3042
|
+
media_type: 'chemical/x-cif';
|
|
3043
|
+
type: 'base64';
|
|
3044
|
+
}
|
|
3045
|
+
}
|
|
3046
|
+
/**
|
|
3047
|
+
* Target defined by sequences only, without a 3D structure template
|
|
3048
|
+
*/
|
|
3049
|
+
interface NoTemplateTarget {
|
|
3050
|
+
/**
|
|
3051
|
+
* Entities (proteins, RNA, DNA, ligands) defining the target complex.
|
|
3052
|
+
*/
|
|
3053
|
+
entities: Array<NoTemplateTarget.ProteinEntity | NoTemplateTarget.RnaEntity | NoTemplateTarget.DnaEntity | NoTemplateTarget.LigandCcdEntity | NoTemplateTarget.LigandSmilesEntity>;
|
|
3054
|
+
type: 'no_template';
|
|
3055
|
+
/**
|
|
3056
|
+
* Covalent bond constraints between atoms in the target complex. Atom-level ligand
|
|
3057
|
+
* references currently support ligand_ccd only; ligand_smiles is unsupported.
|
|
3058
|
+
*/
|
|
3059
|
+
bonds?: Array<NoTemplateTarget.Bond>;
|
|
3060
|
+
/**
|
|
3061
|
+
* Structural constraints (pocket and contact). Atom-level ligand references
|
|
3062
|
+
* currently support ligand_ccd only; ligand_smiles is unsupported.
|
|
3063
|
+
*/
|
|
3064
|
+
constraints?: Array<NoTemplateTarget.PocketConstraint | NoTemplateTarget.ContactConstraint>;
|
|
3065
|
+
/**
|
|
3066
|
+
* Chain IDs of ligand entities that are part of the binding epitope. Ligands are
|
|
3067
|
+
* marked as epitope in full (no residue-level selection).
|
|
3068
|
+
*/
|
|
3069
|
+
epitope_ligand_chains?: Array<string>;
|
|
3070
|
+
/**
|
|
3071
|
+
* Polymer chain residues where binder contact is desired (the epitope). Each key
|
|
3072
|
+
* is a chain ID of a polymer entity, each value is an array of 0-indexed residue
|
|
3073
|
+
* indices.
|
|
3074
|
+
*/
|
|
3075
|
+
epitope_residues?: {
|
|
3076
|
+
[key: string]: Array<number>;
|
|
3077
|
+
};
|
|
3078
|
+
}
|
|
3079
|
+
namespace NoTemplateTarget {
|
|
3080
|
+
interface ProteinEntity {
|
|
3081
|
+
/**
|
|
3082
|
+
* Chain IDs for this entity
|
|
3083
|
+
*/
|
|
3084
|
+
chain_ids: Array<string>;
|
|
3085
|
+
type: 'protein';
|
|
3086
|
+
/**
|
|
3087
|
+
* Amino acid sequence (one-letter codes)
|
|
3088
|
+
*/
|
|
3089
|
+
value: string;
|
|
3090
|
+
/**
|
|
3091
|
+
* Whether the sequence is cyclic
|
|
3092
|
+
*/
|
|
3093
|
+
cyclic?: boolean;
|
|
3094
|
+
/**
|
|
3095
|
+
* Post-translational modifications. Optional; defaults to an empty list when
|
|
3096
|
+
* omitted.
|
|
3097
|
+
*/
|
|
3098
|
+
modifications?: Array<ProteinEntity.CcdModification | ProteinEntity.SmilesModification>;
|
|
3099
|
+
}
|
|
3100
|
+
namespace ProteinEntity {
|
|
3101
|
+
interface CcdModification {
|
|
3102
|
+
/**
|
|
3103
|
+
* 0-based index of the residue to modify
|
|
3104
|
+
*/
|
|
3105
|
+
residue_index: number;
|
|
3106
|
+
type: 'ccd';
|
|
3107
|
+
/**
|
|
3108
|
+
* CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for
|
|
3109
|
+
* phosphoserine)
|
|
3110
|
+
*/
|
|
3111
|
+
value: string;
|
|
3112
|
+
}
|
|
3113
|
+
interface SmilesModification {
|
|
3114
|
+
/**
|
|
3115
|
+
* 0-based index of the residue to modify
|
|
3116
|
+
*/
|
|
3117
|
+
residue_index: number;
|
|
3118
|
+
type: 'smiles';
|
|
3119
|
+
/**
|
|
3120
|
+
* SMILES string for the modification
|
|
3121
|
+
*/
|
|
3122
|
+
value: string;
|
|
3123
|
+
}
|
|
3124
|
+
}
|
|
3125
|
+
interface RnaEntity {
|
|
3126
|
+
/**
|
|
3127
|
+
* Chain IDs for this entity
|
|
3128
|
+
*/
|
|
3129
|
+
chain_ids: Array<string>;
|
|
3130
|
+
type: 'rna';
|
|
3131
|
+
/**
|
|
3132
|
+
* RNA nucleotide sequence (A, C, G, U, N)
|
|
3133
|
+
*/
|
|
3134
|
+
value: string;
|
|
3135
|
+
/**
|
|
3136
|
+
* Whether the sequence is cyclic
|
|
3137
|
+
*/
|
|
3138
|
+
cyclic?: boolean;
|
|
3139
|
+
/**
|
|
3140
|
+
* Chemical modifications. Optional; defaults to an empty list when omitted.
|
|
3141
|
+
*/
|
|
3142
|
+
modifications?: Array<RnaEntity.CcdModification | RnaEntity.SmilesModification>;
|
|
3143
|
+
}
|
|
3144
|
+
namespace RnaEntity {
|
|
3145
|
+
interface CcdModification {
|
|
3146
|
+
/**
|
|
3147
|
+
* 0-based index of the residue to modify
|
|
3148
|
+
*/
|
|
3149
|
+
residue_index: number;
|
|
3150
|
+
type: 'ccd';
|
|
3151
|
+
/**
|
|
3152
|
+
* CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for
|
|
3153
|
+
* phosphoserine)
|
|
3154
|
+
*/
|
|
3155
|
+
value: string;
|
|
3156
|
+
}
|
|
3157
|
+
interface SmilesModification {
|
|
3158
|
+
/**
|
|
3159
|
+
* 0-based index of the residue to modify
|
|
3160
|
+
*/
|
|
3161
|
+
residue_index: number;
|
|
3162
|
+
type: 'smiles';
|
|
3163
|
+
/**
|
|
3164
|
+
* SMILES string for the modification
|
|
3165
|
+
*/
|
|
3166
|
+
value: string;
|
|
3167
|
+
}
|
|
3168
|
+
}
|
|
3169
|
+
interface DnaEntity {
|
|
3170
|
+
/**
|
|
3171
|
+
* Chain IDs for this entity
|
|
3172
|
+
*/
|
|
3173
|
+
chain_ids: Array<string>;
|
|
3174
|
+
type: 'dna';
|
|
3175
|
+
/**
|
|
3176
|
+
* DNA nucleotide sequence (A, C, G, T, N)
|
|
3177
|
+
*/
|
|
3178
|
+
value: string;
|
|
3179
|
+
/**
|
|
3180
|
+
* Whether the sequence is cyclic
|
|
3181
|
+
*/
|
|
3182
|
+
cyclic?: boolean;
|
|
3183
|
+
/**
|
|
3184
|
+
* Chemical modifications. Optional; defaults to an empty list when omitted.
|
|
3185
|
+
*/
|
|
3186
|
+
modifications?: Array<DnaEntity.CcdModification | DnaEntity.SmilesModification>;
|
|
3187
|
+
}
|
|
3188
|
+
namespace DnaEntity {
|
|
3189
|
+
interface CcdModification {
|
|
3190
|
+
/**
|
|
3191
|
+
* 0-based index of the residue to modify
|
|
3192
|
+
*/
|
|
3193
|
+
residue_index: number;
|
|
3194
|
+
type: 'ccd';
|
|
3195
|
+
/**
|
|
3196
|
+
* CCD code from RCSB PDB (e.g. 'MSE' for selenomethionine, 'SEP' for
|
|
3197
|
+
* phosphoserine)
|
|
3198
|
+
*/
|
|
3199
|
+
value: string;
|
|
3200
|
+
}
|
|
3201
|
+
interface SmilesModification {
|
|
3202
|
+
/**
|
|
3203
|
+
* 0-based index of the residue to modify
|
|
3204
|
+
*/
|
|
3205
|
+
residue_index: number;
|
|
3206
|
+
type: 'smiles';
|
|
3207
|
+
/**
|
|
3208
|
+
* SMILES string for the modification
|
|
3209
|
+
*/
|
|
3210
|
+
value: string;
|
|
3211
|
+
}
|
|
3212
|
+
}
|
|
3213
|
+
interface LigandCcdEntity {
|
|
3214
|
+
/**
|
|
3215
|
+
* Chain IDs for this ligand
|
|
3216
|
+
*/
|
|
3217
|
+
chain_ids: Array<string>;
|
|
3218
|
+
type: 'ligand_ccd';
|
|
3219
|
+
/**
|
|
3220
|
+
* CCD code (e.g., ATP, ADP)
|
|
3221
|
+
*/
|
|
3222
|
+
value: string;
|
|
3223
|
+
}
|
|
3224
|
+
interface LigandSmilesEntity {
|
|
3225
|
+
/**
|
|
3226
|
+
* Chain IDs for this ligand
|
|
3227
|
+
*/
|
|
3228
|
+
chain_ids: Array<string>;
|
|
3229
|
+
type: 'ligand_smiles';
|
|
3230
|
+
/**
|
|
3231
|
+
* SMILES string representing the ligand
|
|
3232
|
+
*/
|
|
3233
|
+
value: string;
|
|
3234
|
+
}
|
|
3235
|
+
/**
|
|
3236
|
+
* Bond between two atoms. Atom-level ligand references currently support
|
|
3237
|
+
* ligand_ccd entities only; ligand_smiles is unsupported.
|
|
3238
|
+
*/
|
|
3239
|
+
interface Bond {
|
|
3240
|
+
/**
|
|
3241
|
+
* Ligand atom reference. Atom-level ligand references currently support ligand_ccd
|
|
3242
|
+
* entities only; ligand_smiles is unsupported.
|
|
3243
|
+
*/
|
|
3244
|
+
atom1: Bond.LigandAtom | Bond.PolymerAtom;
|
|
3245
|
+
/**
|
|
3246
|
+
* Ligand atom reference. Atom-level ligand references currently support ligand_ccd
|
|
3247
|
+
* entities only; ligand_smiles is unsupported.
|
|
3248
|
+
*/
|
|
3249
|
+
atom2: Bond.LigandAtom | Bond.PolymerAtom;
|
|
3250
|
+
}
|
|
3251
|
+
namespace Bond {
|
|
3252
|
+
/**
|
|
3253
|
+
* Ligand atom reference. Atom-level ligand references currently support ligand_ccd
|
|
3254
|
+
* entities only; ligand_smiles is unsupported.
|
|
3255
|
+
*/
|
|
3256
|
+
interface LigandAtom {
|
|
3257
|
+
/**
|
|
3258
|
+
* Standardized atom name (verifiable in CIF file on RCSB). Atom-level references
|
|
3259
|
+
* to ligand_smiles entities are currently unsupported; use ligand_ccd instead.
|
|
3260
|
+
*/
|
|
3261
|
+
atom_name: string;
|
|
3262
|
+
/**
|
|
3263
|
+
* Chain ID containing the atom
|
|
3264
|
+
*/
|
|
3265
|
+
chain_id: string;
|
|
3266
|
+
type: 'ligand_atom';
|
|
3267
|
+
}
|
|
3268
|
+
interface PolymerAtom {
|
|
3269
|
+
/**
|
|
3270
|
+
* Standardized atom name (verifiable in CIF file on RCSB)
|
|
3271
|
+
*/
|
|
3272
|
+
atom_name: string;
|
|
3273
|
+
/**
|
|
3274
|
+
* Chain ID containing the atom
|
|
3275
|
+
*/
|
|
3276
|
+
chain_id: string;
|
|
3277
|
+
/**
|
|
3278
|
+
* 0-based residue index
|
|
3279
|
+
*/
|
|
3280
|
+
residue_index: number;
|
|
3281
|
+
type: 'polymer_atom';
|
|
3282
|
+
}
|
|
3283
|
+
/**
|
|
3284
|
+
* Ligand atom reference. Atom-level ligand references currently support ligand_ccd
|
|
3285
|
+
* entities only; ligand_smiles is unsupported.
|
|
3286
|
+
*/
|
|
3287
|
+
interface LigandAtom {
|
|
3288
|
+
/**
|
|
3289
|
+
* Standardized atom name (verifiable in CIF file on RCSB). Atom-level references
|
|
3290
|
+
* to ligand_smiles entities are currently unsupported; use ligand_ccd instead.
|
|
3291
|
+
*/
|
|
3292
|
+
atom_name: string;
|
|
3293
|
+
/**
|
|
3294
|
+
* Chain ID containing the atom
|
|
3295
|
+
*/
|
|
3296
|
+
chain_id: string;
|
|
3297
|
+
type: 'ligand_atom';
|
|
3298
|
+
}
|
|
3299
|
+
interface PolymerAtom {
|
|
3300
|
+
/**
|
|
3301
|
+
* Standardized atom name (verifiable in CIF file on RCSB)
|
|
3302
|
+
*/
|
|
3303
|
+
atom_name: string;
|
|
3304
|
+
/**
|
|
3305
|
+
* Chain ID containing the atom
|
|
3306
|
+
*/
|
|
3307
|
+
chain_id: string;
|
|
3308
|
+
/**
|
|
3309
|
+
* 0-based residue index
|
|
3310
|
+
*/
|
|
3311
|
+
residue_index: number;
|
|
3312
|
+
type: 'polymer_atom';
|
|
3313
|
+
}
|
|
3314
|
+
}
|
|
3315
|
+
/**
|
|
3316
|
+
* Constrains the binder to interact with specific pocket residues on the target.
|
|
3317
|
+
*/
|
|
3318
|
+
interface PocketConstraint {
|
|
3319
|
+
/**
|
|
3320
|
+
* Chain ID of the binder molecule
|
|
3321
|
+
*/
|
|
3322
|
+
binder_chain_id: string;
|
|
3323
|
+
/**
|
|
3324
|
+
* Binding pocket residues keyed by chain ID. Each key is a chain ID (e.g. "A") and
|
|
3325
|
+
* the value is an array of 0-indexed residue indices that define the pocket on
|
|
3326
|
+
* that chain.
|
|
3327
|
+
*/
|
|
3328
|
+
contact_residues: {
|
|
3329
|
+
[key: string]: Array<number>;
|
|
3330
|
+
};
|
|
3331
|
+
/**
|
|
3332
|
+
* Maximum allowed distance in Angstroms between binder and pocket residues.
|
|
3333
|
+
* Typical range: 4-8 A.
|
|
3334
|
+
*/
|
|
3335
|
+
max_distance_angstrom: number;
|
|
3336
|
+
type: 'pocket';
|
|
3337
|
+
/**
|
|
3338
|
+
* Whether to force the constraint
|
|
3339
|
+
*/
|
|
3340
|
+
force?: boolean;
|
|
3341
|
+
}
|
|
3342
|
+
/**
|
|
3343
|
+
* Contact constraint between two tokens. Atom-level ligand references currently
|
|
3344
|
+
* support ligand_ccd entities only; ligand_smiles is unsupported.
|
|
3345
|
+
*/
|
|
3346
|
+
interface ContactConstraint {
|
|
3347
|
+
/**
|
|
3348
|
+
* Maximum distance in Angstroms
|
|
3349
|
+
*/
|
|
3350
|
+
max_distance_angstrom: number;
|
|
3351
|
+
/**
|
|
3352
|
+
* Ligand contact token. Atom-level ligand references currently support ligand_ccd
|
|
3353
|
+
* entities only; ligand_smiles is unsupported.
|
|
3354
|
+
*/
|
|
3355
|
+
token1: ContactConstraint.PolymerContactToken | ContactConstraint.LigandContactToken;
|
|
3356
|
+
/**
|
|
3357
|
+
* Ligand contact token. Atom-level ligand references currently support ligand_ccd
|
|
3358
|
+
* entities only; ligand_smiles is unsupported.
|
|
3359
|
+
*/
|
|
3360
|
+
token2: ContactConstraint.PolymerContactToken | ContactConstraint.LigandContactToken;
|
|
3361
|
+
type: 'contact';
|
|
3362
|
+
/**
|
|
3363
|
+
* Whether to force the constraint
|
|
3364
|
+
*/
|
|
3365
|
+
force?: boolean;
|
|
3366
|
+
}
|
|
3367
|
+
namespace ContactConstraint {
|
|
3368
|
+
interface PolymerContactToken {
|
|
3369
|
+
/**
|
|
3370
|
+
* Chain ID
|
|
3371
|
+
*/
|
|
3372
|
+
chain_id: string;
|
|
3373
|
+
/**
|
|
3374
|
+
* 0-based residue index
|
|
3375
|
+
*/
|
|
3376
|
+
residue_index: number;
|
|
3377
|
+
type: 'polymer_contact';
|
|
3378
|
+
}
|
|
3379
|
+
/**
|
|
3380
|
+
* Ligand contact token. Atom-level ligand references currently support ligand_ccd
|
|
3381
|
+
* entities only; ligand_smiles is unsupported.
|
|
3382
|
+
*/
|
|
3383
|
+
interface LigandContactToken {
|
|
3384
|
+
/**
|
|
3385
|
+
* Atom name. Atom-level references to ligand_smiles entities are currently
|
|
3386
|
+
* unsupported; use ligand_ccd instead.
|
|
3387
|
+
*/
|
|
3388
|
+
atom_name: string;
|
|
3389
|
+
/**
|
|
3390
|
+
* Chain ID
|
|
3391
|
+
*/
|
|
3392
|
+
chain_id: string;
|
|
3393
|
+
type: 'ligand_contact';
|
|
3394
|
+
}
|
|
3395
|
+
interface PolymerContactToken {
|
|
3396
|
+
/**
|
|
3397
|
+
* Chain ID
|
|
3398
|
+
*/
|
|
3399
|
+
chain_id: string;
|
|
3400
|
+
/**
|
|
3401
|
+
* 0-based residue index
|
|
3402
|
+
*/
|
|
3403
|
+
residue_index: number;
|
|
3404
|
+
type: 'polymer_contact';
|
|
3405
|
+
}
|
|
3406
|
+
/**
|
|
3407
|
+
* Ligand contact token. Atom-level ligand references currently support ligand_ccd
|
|
3408
|
+
* entities only; ligand_smiles is unsupported.
|
|
3409
|
+
*/
|
|
3410
|
+
interface LigandContactToken {
|
|
3411
|
+
/**
|
|
3412
|
+
* Atom name. Atom-level references to ligand_smiles entities are currently
|
|
3413
|
+
* unsupported; use ligand_ccd instead.
|
|
3414
|
+
*/
|
|
3415
|
+
atom_name: string;
|
|
3416
|
+
/**
|
|
3417
|
+
* Chain ID
|
|
3418
|
+
*/
|
|
3419
|
+
chain_id: string;
|
|
3420
|
+
type: 'ligand_contact';
|
|
3421
|
+
}
|
|
3422
|
+
}
|
|
3423
|
+
}
|
|
3424
|
+
}
|
|
3425
|
+
export declare namespace LibraryScreen {
|
|
3426
|
+
export { type LibraryScreenRetrieveResponse as LibraryScreenRetrieveResponse, type LibraryScreenListResponse as LibraryScreenListResponse, type LibraryScreenDeleteDataResponse as LibraryScreenDeleteDataResponse, type LibraryScreenEstimateCostResponse as LibraryScreenEstimateCostResponse, type LibraryScreenListResultsResponse as LibraryScreenListResultsResponse, type LibraryScreenStartResponse as LibraryScreenStartResponse, type LibraryScreenStopResponse as LibraryScreenStopResponse, type LibraryScreenListResponsesCursorPage as LibraryScreenListResponsesCursorPage, type LibraryScreenListResultsResponsesCursorPage as LibraryScreenListResultsResponsesCursorPage, type LibraryScreenRetrieveParams as LibraryScreenRetrieveParams, type LibraryScreenListParams as LibraryScreenListParams, type LibraryScreenEstimateCostParams as LibraryScreenEstimateCostParams, type LibraryScreenListResultsParams as LibraryScreenListResultsParams, type LibraryScreenStartParams as LibraryScreenStartParams, };
|
|
3427
|
+
}
|
|
3428
|
+
//# sourceMappingURL=library-screen.d.ts.map
|