boltz-api 0.30.3

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Files changed (579) hide show
  1. package/CHANGELOG.md +708 -0
  2. package/LICENSE +201 -0
  3. package/README.md +466 -0
  4. package/api-promise.d.mts +2 -0
  5. package/api-promise.d.mts.map +1 -0
  6. package/api-promise.d.ts +2 -0
  7. package/api-promise.d.ts.map +1 -0
  8. package/api-promise.js +6 -0
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  12. package/client.d.mts +219 -0
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  156. package/internal/request-options.d.mts +75 -0
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  190. package/internal/types.d.mts +69 -0
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@@ -0,0 +1,3428 @@
1
+ import { APIResource } from "../../core/resource.js";
2
+ import { APIPromise } from "../../core/api-promise.js";
3
+ import { CursorPage, type CursorPageParams, PagePromise } from "../../core/pagination.js";
4
+ import { RequestOptions } from "../../internal/request-options.js";
5
+ /**
6
+ * Screen an existing library of proteins against a target structure. Results are scored by binding confidence (likelihood of protein-protein interaction) and structure confidence.
7
+ */
8
+ export declare class LibraryScreen extends APIResource {
9
+ /**
10
+ * Retrieve a library screen by ID, including progress and status
11
+ *
12
+ * @example
13
+ * ```ts
14
+ * const libraryScreen =
15
+ * await client.protein.libraryScreen.retrieve('id');
16
+ * ```
17
+ */
18
+ retrieve(id: string, query?: LibraryScreenRetrieveParams | null | undefined, options?: RequestOptions): APIPromise<LibraryScreenRetrieveResponse>;
19
+ /**
20
+ * List protein library screens, optionally filtered by workspace
21
+ *
22
+ * @example
23
+ * ```ts
24
+ * // Automatically fetches more pages as needed.
25
+ * for await (const libraryScreenListResponse of client.protein.libraryScreen.list()) {
26
+ * // ...
27
+ * }
28
+ * ```
29
+ */
30
+ list(query?: LibraryScreenListParams | null | undefined, options?: RequestOptions): PagePromise<LibraryScreenListResponsesCursorPage, LibraryScreenListResponse>;
31
+ /**
32
+ * Permanently delete the input, output, and result data associated with this
33
+ * library screen. The library screen record itself is retained with a
34
+ * `data_deleted_at` timestamp. This action is irreversible.
35
+ *
36
+ * @example
37
+ * ```ts
38
+ * const response =
39
+ * await client.protein.libraryScreen.deleteData('id');
40
+ * ```
41
+ */
42
+ deleteData(id: string, options?: RequestOptions): APIPromise<LibraryScreenDeleteDataResponse>;
43
+ /**
44
+ * Estimate the cost of a protein library screen without creating any resource or
45
+ * consuming GPU.
46
+ *
47
+ * @example
48
+ * ```ts
49
+ * const response =
50
+ * await client.protein.libraryScreen.estimateCost({
51
+ * proteins: [
52
+ * {
53
+ * entities: [
54
+ * {
55
+ * chain_ids: ['string'],
56
+ * type: 'protein',
57
+ * value: 'value',
58
+ * },
59
+ * ],
60
+ * },
61
+ * ],
62
+ * target: {
63
+ * chain_selection: {
64
+ * A: {
65
+ * chain_type: 'polymer',
66
+ * crop_residues: [
67
+ * 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12,
68
+ * ],
69
+ * },
70
+ * },
71
+ * structure: {
72
+ * type: 'url',
73
+ * url: 'https://example.com',
74
+ * },
75
+ * type: 'structure_template',
76
+ * },
77
+ * });
78
+ * ```
79
+ */
80
+ estimateCost(body: LibraryScreenEstimateCostParams, options?: RequestOptions): APIPromise<LibraryScreenEstimateCostResponse>;
81
+ /**
82
+ * Retrieve paginated results from a protein library screen
83
+ *
84
+ * @example
85
+ * ```ts
86
+ * // Automatically fetches more pages as needed.
87
+ * for await (const libraryScreenListResultsResponse of client.protein.libraryScreen.listResults(
88
+ * 'id',
89
+ * )) {
90
+ * // ...
91
+ * }
92
+ * ```
93
+ */
94
+ listResults(id: string, query?: LibraryScreenListResultsParams | null | undefined, options?: RequestOptions): PagePromise<LibraryScreenListResultsResponsesCursorPage, LibraryScreenListResultsResponse>;
95
+ /**
96
+ * Screen a set of protein candidates against a target
97
+ *
98
+ * @example
99
+ * ```ts
100
+ * const response = await client.protein.libraryScreen.start({
101
+ * proteins: [
102
+ * {
103
+ * entities: [
104
+ * {
105
+ * chain_ids: ['string'],
106
+ * type: 'protein',
107
+ * value: 'value',
108
+ * },
109
+ * ],
110
+ * },
111
+ * ],
112
+ * target: {
113
+ * chain_selection: {
114
+ * A: {
115
+ * chain_type: 'polymer',
116
+ * crop_residues: [
117
+ * 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12,
118
+ * ],
119
+ * },
120
+ * },
121
+ * structure: { type: 'url', url: 'https://example.com' },
122
+ * type: 'structure_template',
123
+ * },
124
+ * });
125
+ * ```
126
+ */
127
+ start(body: LibraryScreenStartParams, options?: RequestOptions): APIPromise<LibraryScreenStartResponse>;
128
+ /**
129
+ * Stop an in-progress protein library screen early
130
+ *
131
+ * @example
132
+ * ```ts
133
+ * const response = await client.protein.libraryScreen.stop(
134
+ * 'id',
135
+ * );
136
+ * ```
137
+ */
138
+ stop(id: string, options?: RequestOptions): APIPromise<LibraryScreenStopResponse>;
139
+ }
140
+ export type LibraryScreenListResponsesCursorPage = CursorPage<LibraryScreenListResponse>;
141
+ export type LibraryScreenListResultsResponsesCursorPage = CursorPage<LibraryScreenListResultsResponse>;
142
+ /**
143
+ * A protein library screening engine run
144
+ */
145
+ export interface LibraryScreenRetrieveResponse {
146
+ /**
147
+ * Unique ProteinLibraryScreen identifier
148
+ */
149
+ id: string;
150
+ completed_at: string | null;
151
+ created_at: string;
152
+ /**
153
+ * When the input, output, and result data was permanently deleted. Null if data
154
+ * has not been deleted.
155
+ */
156
+ data_deleted_at: string | null;
157
+ /**
158
+ * Engine used for protein library screen
159
+ */
160
+ engine: 'boltz-protein-screen';
161
+ /**
162
+ * Engine version used for protein library screen
163
+ */
164
+ engine_version: string;
165
+ error: LibraryScreenRetrieveResponse.Error | null;
166
+ /**
167
+ * Pipeline input (null if data deleted)
168
+ */
169
+ input: LibraryScreenRetrieveResponse.Input | null;
170
+ /**
171
+ * Whether this resource was created with a live API key.
172
+ */
173
+ livemode: boolean;
174
+ progress: LibraryScreenRetrieveResponse.Progress | null;
175
+ started_at: string | null;
176
+ status: 'pending' | 'running' | 'succeeded' | 'failed' | 'stopped';
177
+ stopped_at: string | null;
178
+ /**
179
+ * Workspace ID
180
+ */
181
+ workspace_id: string;
182
+ /**
183
+ * Client-provided idempotency key
184
+ */
185
+ idempotency_key?: string;
186
+ }
187
+ export declare namespace LibraryScreenRetrieveResponse {
188
+ interface Error {
189
+ /**
190
+ * Machine-readable error code
191
+ */
192
+ code: string;
193
+ /**
194
+ * Human-readable error message
195
+ */
196
+ message: string;
197
+ /**
198
+ * Additional field-level error details keyed by input path, when available.
199
+ */
200
+ details?: unknown;
201
+ }
202
+ /**
203
+ * Pipeline input (null if data deleted)
204
+ */
205
+ interface Input {
206
+ proteins: Input.Proteins;
207
+ /**
208
+ * Target specification (structure template or template-free)
209
+ */
210
+ target: Input.StructureTemplateTargetResponse | Input.NoTemplateTargetResponse;
211
+ }
212
+ namespace Input {
213
+ interface Proteins {
214
+ /**
215
+ * URL to download the file
216
+ */
217
+ url: string;
218
+ /**
219
+ * When the presigned URL expires
220
+ */
221
+ url_expires_at: string;
222
+ }
223
+ /**
224
+ * Target defined by an uploaded 3D structure (CIF or PDB file). Only chains
225
+ * included in chain_selection are used.
226
+ */
227
+ interface StructureTemplateTargetResponse {
228
+ /**
229
+ * Chains selected from the uploaded structure, keyed by chain ID. Only chains
230
+ * listed here are included in the engine run — any chains omitted from this
231
+ * mapping are ignored. Each value defines which residues to keep, which are
232
+ * epitope residues, and which are flexible.
233
+ */
234
+ chain_selection: {
235
+ [key: string]: StructureTemplateTargetResponse.StructureTemplateTargetPolymerChainSpec | StructureTemplateTargetResponse.StructureTemplateTargetLigandChainSpec;
236
+ };
237
+ structure: StructureTemplateTargetResponse.Structure;
238
+ type: 'structure_template';
239
+ }
240
+ namespace StructureTemplateTargetResponse {
241
+ /**
242
+ * Per-chain specification for a polymer (protein/RNA/DNA) chain in a structure
243
+ * template target.
244
+ */
245
+ interface StructureTemplateTargetPolymerChainSpec {
246
+ chain_type: 'polymer';
247
+ /**
248
+ * 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