boltz-api 0.35.2 → 0.36.0

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (32) hide show
  1. package/CHANGELOG.md +16 -0
  2. package/package.json +1 -1
  3. package/resources/predictions/structure-and-binding.d.mts +44 -156
  4. package/resources/predictions/structure-and-binding.d.mts.map +1 -1
  5. package/resources/predictions/structure-and-binding.d.ts +44 -156
  6. package/resources/predictions/structure-and-binding.d.ts.map +1 -1
  7. package/resources/protein/design.d.mts +76 -494
  8. package/resources/protein/design.d.mts.map +1 -1
  9. package/resources/protein/design.d.ts +76 -494
  10. package/resources/protein/design.d.ts.map +1 -1
  11. package/resources/protein/library-screen.d.mts +48 -312
  12. package/resources/protein/library-screen.d.mts.map +1 -1
  13. package/resources/protein/library-screen.d.ts +48 -312
  14. package/resources/protein/library-screen.d.ts.map +1 -1
  15. package/resources/small-molecule/design.d.mts +70 -75
  16. package/resources/small-molecule/design.d.mts.map +1 -1
  17. package/resources/small-molecule/design.d.ts +70 -75
  18. package/resources/small-molecule/design.d.ts.map +1 -1
  19. package/resources/small-molecule/library-screen.d.mts +70 -75
  20. package/resources/small-molecule/library-screen.d.mts.map +1 -1
  21. package/resources/small-molecule/library-screen.d.ts +70 -75
  22. package/resources/small-molecule/library-screen.d.ts.map +1 -1
  23. package/src/resources/predictions/structure-and-binding.ts +48 -204
  24. package/src/resources/protein/design.ts +76 -656
  25. package/src/resources/protein/library-screen.ts +48 -402
  26. package/src/resources/small-molecule/design.ts +80 -90
  27. package/src/resources/small-molecule/library-screen.ts +80 -90
  28. package/src/version.ts +1 -1
  29. package/version.d.mts +1 -1
  30. package/version.d.ts +1 -1
  31. package/version.js +1 -1
  32. package/version.mjs +1 -1
package/resources/small-molecule/library-screen.d.ts.map CHANGED
@@ -1 +1 @@
1
- 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package/src/resources/predictions/structure-and-binding.ts CHANGED
@@ -280,13 +280,11 @@ export namespace StructureAndBindingRetrieveResponse {
280
280
  * Post-translational modifications. Optional; defaults to an empty list when
281
281
  * omitted.
282
282
  */
283
- modifications?: Array<
284
- ProteinEntityResponse.CcdModificationResponse | ProteinEntityResponse.SmilesModificationResponse
285
- >;
283
+ modifications?: Array<ProteinEntityResponse.Modification>;
286
284
  }
287
285
 
288
286
  export namespace ProteinEntityResponse {
289
- export interface CcdModificationResponse {
287
+ export interface Modification {
290
288
  /**
291
289
  * 0-based index of the residue to modify
292
290
  */
@@ -300,20 +298,6 @@ export namespace StructureAndBindingRetrieveResponse {
300
298
  */
301
299
  value: string;
302
300
  }
303
-
304
- export interface SmilesModificationResponse {
305
- /**
306
- * 0-based index of the residue to modify
307
- */
308
- residue_index: number;
309
-
310
- type: 'smiles';
311
-
312
- /**
313
- * SMILES string for the modification
314
- */
315
- value: string;
316
- }
317
301
  }
318
302
 
319
303
  export interface RnaEntityResponse {
@@ -337,13 +321,11 @@ export namespace StructureAndBindingRetrieveResponse {
337
321
  /**
338
322
  * Chemical modifications. Optional; defaults to an empty list when omitted.
339
323
  */
340
- modifications?: Array<
341
- RnaEntityResponse.CcdModificationResponse | RnaEntityResponse.SmilesModificationResponse
342
- >;
324
+ modifications?: Array<RnaEntityResponse.Modification>;
343
325
  }
344
326
 
345
327
  export namespace RnaEntityResponse {
346
- export interface CcdModificationResponse {
328
+ export interface Modification {
347
329
  /**
348
330
  * 0-based index of the residue to modify
349
331
  */
@@ -357,20 +339,6 @@ export namespace StructureAndBindingRetrieveResponse {
357
339
  */
358
340
  value: string;
359
341
  }
360
-
361
- export interface SmilesModificationResponse {
362
- /**
363
- * 0-based index of the residue to modify
364
- */
365
- residue_index: number;
366
-
367
- type: 'smiles';
368
-
369
- /**
370
- * SMILES string for the modification
371
- */
372
- value: string;
373
- }
374
342
  }
375
343
 
376
344
  export interface DnaEntityResponse {
@@ -394,13 +362,11 @@ export namespace StructureAndBindingRetrieveResponse {
394
362
  /**
395
363
  * Chemical modifications. Optional; defaults to an empty list when omitted.
396
364
  */
397
- modifications?: Array<
398
- DnaEntityResponse.CcdModificationResponse | DnaEntityResponse.SmilesModificationResponse
399
- >;
365
+ modifications?: Array<DnaEntityResponse.Modification>;
400
366
  }
401
367
 
402
368
  export namespace DnaEntityResponse {
403
- export interface CcdModificationResponse {
369
+ export interface Modification {
404
370
  /**
405
371
  * 0-based index of the residue to modify
406
372
  */
@@ -414,20 +380,6 @@ export namespace StructureAndBindingRetrieveResponse {
414
380
  */
415
381
  value: string;
416
382
  }
417
-
418
- export interface SmilesModificationResponse {
419
- /**
420
- * 0-based index of the residue to modify
421
- */
422
- residue_index: number;
423
-
424
- type: 'smiles';
425
-
426
- /**
427
- * SMILES string for the modification
428
- */
429
- value: string;
430
- }
431
383
  }
432
384
 
433
385
  export interface LigandCcdEntityResponse {
@@ -706,6 +658,12 @@ export namespace StructureAndBindingRetrieveResponse {
706
658
  }
707
659
 
708
660
  export interface ModelOptions {
661
+ /**
662
+ * Use the provided pocket constraint as input conditioning during affinity
663
+ * prediction.
664
+ */
665
+ enable_pocket_conditioning?: boolean;
666
+
709
667
  /**
710
668
  * The number of recycling steps to use for prediction. Default is 3.
711
669
  */
@@ -1200,13 +1158,11 @@ export namespace StructureAndBindingStartResponse {
1200
1158
  * Post-translational modifications. Optional; defaults to an empty list when
1201
1159
  * omitted.
1202
1160
  */
1203
- modifications?: Array<
1204
- ProteinEntityResponse.CcdModificationResponse | ProteinEntityResponse.SmilesModificationResponse
1205
- >;
1161
+ modifications?: Array<ProteinEntityResponse.Modification>;
1206
1162
  }
1207
1163
 
1208
1164
  export namespace ProteinEntityResponse {
1209
- export interface CcdModificationResponse {
1165
+ export interface Modification {
1210
1166
  /**
1211
1167
  * 0-based index of the residue to modify
1212
1168
  */
@@ -1220,20 +1176,6 @@ export namespace StructureAndBindingStartResponse {
1220
1176
  */
1221
1177
  value: string;
1222
1178
  }
1223
-
1224
- export interface SmilesModificationResponse {
1225
- /**
1226
- * 0-based index of the residue to modify
1227
- */
1228
- residue_index: number;
1229
-
1230
- type: 'smiles';
1231
-
1232
- /**
1233
- * SMILES string for the modification
1234
- */
1235
- value: string;
1236
- }
1237
1179
  }
1238
1180
 
1239
1181
  export interface RnaEntityResponse {
@@ -1257,13 +1199,11 @@ export namespace StructureAndBindingStartResponse {
1257
1199
  /**
1258
1200
  * Chemical modifications. Optional; defaults to an empty list when omitted.
1259
1201
  */
1260
- modifications?: Array<
1261
- RnaEntityResponse.CcdModificationResponse | RnaEntityResponse.SmilesModificationResponse
1262
- >;
1202
+ modifications?: Array<RnaEntityResponse.Modification>;
1263
1203
  }
1264
1204
 
1265
1205
  export namespace RnaEntityResponse {
1266
- export interface CcdModificationResponse {
1206
+ export interface Modification {
1267
1207
  /**
1268
1208
  * 0-based index of the residue to modify
1269
1209
  */
@@ -1277,20 +1217,6 @@ export namespace StructureAndBindingStartResponse {
1277
1217
  */
1278
1218
  value: string;
1279
1219
  }
1280
-
1281
- export interface SmilesModificationResponse {
1282
- /**
1283
- * 0-based index of the residue to modify
1284
- */
1285
- residue_index: number;
1286
-
1287
- type: 'smiles';
1288
-
1289
- /**
1290
- * SMILES string for the modification
1291
- */
1292
- value: string;
1293
- }
1294
1220
  }
1295
1221
 
1296
1222
  export interface DnaEntityResponse {
@@ -1314,13 +1240,11 @@ export namespace StructureAndBindingStartResponse {
1314
1240
  /**
1315
1241
  * Chemical modifications. Optional; defaults to an empty list when omitted.
1316
1242
  */
1317
- modifications?: Array<
1318
- DnaEntityResponse.CcdModificationResponse | DnaEntityResponse.SmilesModificationResponse
1319
- >;
1243
+ modifications?: Array<DnaEntityResponse.Modification>;
1320
1244
  }
1321
1245
 
1322
1246
  export namespace DnaEntityResponse {
1323
- export interface CcdModificationResponse {
1247
+ export interface Modification {
1324
1248
  /**
1325
1249
  * 0-based index of the residue to modify
1326
1250
  */
@@ -1334,20 +1258,6 @@ export namespace StructureAndBindingStartResponse {
1334
1258
  */
1335
1259
  value: string;
1336
1260
  }
1337
-
1338
- export interface SmilesModificationResponse {
1339
- /**
1340
- * 0-based index of the residue to modify
1341
- */
1342
- residue_index: number;
1343
-
1344
- type: 'smiles';
1345
-
1346
- /**
1347
- * SMILES string for the modification
1348
- */
1349
- value: string;
1350
- }
1351
1261
  }
1352
1262
 
1353
1263
  export interface LigandCcdEntityResponse {
@@ -1626,6 +1536,12 @@ export namespace StructureAndBindingStartResponse {
1626
1536
  }
1627
1537
 
1628
1538
  export interface ModelOptions {
1539
+ /**
1540
+ * Use the provided pocket constraint as input conditioning during affinity
1541
+ * prediction.
1542
+ */
1543
+ enable_pocket_conditioning?: boolean;
1544
+
1629
1545
  /**
1630
1546
  * The number of recycling steps to use for prediction. Default is 3.
1631
1547
  */
@@ -1928,11 +1844,11 @@ export namespace StructureAndBindingEstimateCostParams {
1928
1844
  * Post-translational modifications. Optional; defaults to an empty list when
1929
1845
  * omitted.
1930
1846
  */
1931
- modifications?: Array<ProteinEntity.CcdModification | ProteinEntity.SmilesModification>;
1847
+ modifications?: Array<ProteinEntity.Modification>;
1932
1848
  }
1933
1849
 
1934
1850
  export namespace ProteinEntity {
1935
- export interface CcdModification {
1851
+ export interface Modification {
1936
1852
  /**
1937
1853
  * 0-based index of the residue to modify
1938
1854
  */
@@ -1946,20 +1862,6 @@ export namespace StructureAndBindingEstimateCostParams {
1946
1862
  */
1947
1863
  value: string;
1948
1864
  }
1949
-
1950
- export interface SmilesModification {
1951
- /**
1952
- * 0-based index of the residue to modify
1953
- */
1954
- residue_index: number;
1955
-
1956
- type: 'smiles';
1957
-
1958
- /**
1959
- * SMILES string for the modification
1960
- */
1961
- value: string;
1962
- }
1963
1865
  }
1964
1866
 
1965
1867
  export interface RnaEntity {
@@ -1983,11 +1885,11 @@ export namespace StructureAndBindingEstimateCostParams {
1983
1885
  /**
1984
1886
  * Chemical modifications. Optional; defaults to an empty list when omitted.
1985
1887
  */
1986
- modifications?: Array<RnaEntity.CcdModification | RnaEntity.SmilesModification>;
1888
+ modifications?: Array<RnaEntity.Modification>;
1987
1889
  }
1988
1890
 
1989
1891
  export namespace RnaEntity {
1990
- export interface CcdModification {
1892
+ export interface Modification {
1991
1893
  /**
1992
1894
  * 0-based index of the residue to modify
1993
1895
  */
@@ -2001,20 +1903,6 @@ export namespace StructureAndBindingEstimateCostParams {
2001
1903
  */
2002
1904
  value: string;
2003
1905
  }
2004
-
2005
- export interface SmilesModification {
2006
- /**
2007
- * 0-based index of the residue to modify
2008
- */
2009
- residue_index: number;
2010
-
2011
- type: 'smiles';
2012
-
2013
- /**
2014
- * SMILES string for the modification
2015
- */
2016
- value: string;
2017
- }
2018
1906
  }
2019
1907
 
2020
1908
  export interface DnaEntity {
@@ -2038,11 +1926,11 @@ export namespace StructureAndBindingEstimateCostParams {
2038
1926
  /**
2039
1927
  * Chemical modifications. Optional; defaults to an empty list when omitted.
2040
1928
  */
2041
- modifications?: Array<DnaEntity.CcdModification | DnaEntity.SmilesModification>;
1929
+ modifications?: Array<DnaEntity.Modification>;
2042
1930
  }
2043
1931
 
2044
1932
  export namespace DnaEntity {
2045
- export interface CcdModification {
1933
+ export interface Modification {
2046
1934
  /**
2047
1935
  * 0-based index of the residue to modify
2048
1936
  */
@@ -2056,20 +1944,6 @@ export namespace StructureAndBindingEstimateCostParams {
2056
1944
  */
2057
1945
  value: string;
2058
1946
  }
2059
-
2060
- export interface SmilesModification {
2061
- /**
2062
- * 0-based index of the residue to modify
2063
- */
2064
- residue_index: number;
2065
-
2066
- type: 'smiles';
2067
-
2068
- /**
2069
- * SMILES string for the modification
2070
- */
2071
- value: string;
2072
- }
2073
1947
  }
2074
1948
 
2075
1949
  export interface LigandCcdEntity {
@@ -2344,6 +2218,12 @@ export namespace StructureAndBindingEstimateCostParams {
2344
2218
  }
2345
2219
 
2346
2220
  export interface ModelOptions {
2221
+ /**
2222
+ * Use the provided pocket constraint as input conditioning during affinity
2223
+ * prediction.
2224
+ */
2225
+ enable_pocket_conditioning?: boolean;
2226
+
2347
2227
  /**
2348
2228
  * The number of recycling steps to use for prediction. Default is 3.
2349
2229
  */
@@ -2441,11 +2321,11 @@ export namespace StructureAndBindingStartParams {
2441
2321
  * Post-translational modifications. Optional; defaults to an empty list when
2442
2322
  * omitted.
2443
2323
  */
2444
- modifications?: Array<ProteinEntity.CcdModification | ProteinEntity.SmilesModification>;
2324
+ modifications?: Array<ProteinEntity.Modification>;
2445
2325
  }
2446
2326
 
2447
2327
  export namespace ProteinEntity {
2448
- export interface CcdModification {
2328
+ export interface Modification {
2449
2329
  /**
2450
2330
  * 0-based index of the residue to modify
2451
2331
  */
@@ -2459,20 +2339,6 @@ export namespace StructureAndBindingStartParams {
2459
2339
  */
2460
2340
  value: string;
2461
2341
  }
2462
-
2463
- export interface SmilesModification {
2464
- /**
2465
- * 0-based index of the residue to modify
2466
- */
2467
- residue_index: number;
2468
-
2469
- type: 'smiles';
2470
-
2471
- /**
2472
- * SMILES string for the modification
2473
- */
2474
- value: string;
2475
- }
2476
2342
  }
2477
2343
 
2478
2344
  export interface RnaEntity {
@@ -2496,11 +2362,11 @@ export namespace StructureAndBindingStartParams {
2496
2362
  /**
2497
2363
  * Chemical modifications. Optional; defaults to an empty list when omitted.
2498
2364
  */
2499
- modifications?: Array<RnaEntity.CcdModification | RnaEntity.SmilesModification>;
2365
+ modifications?: Array<RnaEntity.Modification>;
2500
2366
  }
2501
2367
 
2502
2368
  export namespace RnaEntity {
2503
- export interface CcdModification {
2369
+ export interface Modification {
2504
2370
  /**
2505
2371
  * 0-based index of the residue to modify
2506
2372
  */
@@ -2514,20 +2380,6 @@ export namespace StructureAndBindingStartParams {
2514
2380
  */
2515
2381
  value: string;
2516
2382
  }
2517
-
2518
- export interface SmilesModification {
2519
- /**
2520
- * 0-based index of the residue to modify
2521
- */
2522
- residue_index: number;
2523
-
2524
- type: 'smiles';
2525
-
2526
- /**
2527
- * SMILES string for the modification
2528
- */
2529
- value: string;
2530
- }
2531
2383
  }
2532
2384
 
2533
2385
  export interface DnaEntity {
@@ -2551,11 +2403,11 @@ export namespace StructureAndBindingStartParams {
2551
2403
  /**
2552
2404
  * Chemical modifications. Optional; defaults to an empty list when omitted.
2553
2405
  */
2554
- modifications?: Array<DnaEntity.CcdModification | DnaEntity.SmilesModification>;
2406
+ modifications?: Array<DnaEntity.Modification>;
2555
2407
  }
2556
2408
 
2557
2409
  export namespace DnaEntity {
2558
- export interface CcdModification {
2410
+ export interface Modification {
2559
2411
  /**
2560
2412
  * 0-based index of the residue to modify
2561
2413
  */
@@ -2569,20 +2421,6 @@ export namespace StructureAndBindingStartParams {
2569
2421
  */
2570
2422
  value: string;
2571
2423
  }
2572
-
2573
- export interface SmilesModification {
2574
- /**
2575
- * 0-based index of the residue to modify
2576
- */
2577
- residue_index: number;
2578
-
2579
- type: 'smiles';
2580
-
2581
- /**
2582
- * SMILES string for the modification
2583
- */
2584
- value: string;
2585
- }
2586
2424
  }
2587
2425
 
2588
2426
  export interface LigandCcdEntity {
@@ -2857,6 +2695,12 @@ export namespace StructureAndBindingStartParams {
2857
2695
  }
2858
2696
 
2859
2697
  export interface ModelOptions {
2698
+ /**
2699
+ * Use the provided pocket constraint as input conditioning during affinity
2700
+ * prediction.
2701
+ */
2702
+ enable_pocket_conditioning?: boolean;
2703
+
2860
2704
  /**
2861
2705
  * The number of recycling steps to use for prediction. Default is 3.
2862
2706
  */