boltz-api 0.40.0 → 0.41.0

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 (22) hide show
  1. package/CHANGELOG.md +8 -0
  2. package/package.json +1 -1
  3. package/resources/protein/design.d.mts +0 -40
  4. package/resources/protein/design.d.mts.map +1 -1
  5. package/resources/protein/design.d.ts +0 -40
  6. package/resources/protein/design.d.ts.map +1 -1
  7. package/resources/small-molecule/design.d.mts +80 -40
  8. package/resources/small-molecule/design.d.mts.map +1 -1
  9. package/resources/small-molecule/design.d.ts +80 -40
  10. package/resources/small-molecule/design.d.ts.map +1 -1
  11. package/resources/small-molecule/library-screen.d.mts +80 -0
  12. package/resources/small-molecule/library-screen.d.mts.map +1 -1
  13. package/resources/small-molecule/library-screen.d.ts +80 -0
  14. package/resources/small-molecule/library-screen.d.ts.map +1 -1
  15. package/src/resources/protein/design.ts +0 -48
  16. package/src/resources/small-molecule/design.ts +100 -48
  17. package/src/resources/small-molecule/library-screen.ts +100 -0
  18. package/src/version.ts +1 -1
  19. package/version.d.mts +1 -1
  20. package/version.d.ts +1 -1
  21. package/version.js +1 -1
  22. 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/protein/design.ts CHANGED
@@ -1469,18 +1469,6 @@ export namespace DesignRetrieveResponse {
1469
1469
  * ID of the most recently generated result
1470
1470
  */
1471
1471
  latest_result_id?: string;
1472
-
1473
- /**
1474
- * Cumulative number of designs produced by the model before filtering and
1475
- * deduplication. Useful for monitoring generation efficiency.
1476
- */
1477
- total_proteins_generated_pre_filter?: number;
1478
-
1479
- /**
1480
- * Cumulative number of designs that survived filtering and deduplication and
1481
- * became scoreable samples.
1482
- */
1483
- total_proteins_inserted?: number;
1484
1472
  }
1485
1473
  }
1486
1474
 
@@ -1572,18 +1560,6 @@ export namespace DesignListResponse {
1572
1560
  * ID of the most recently generated result
1573
1561
  */
1574
1562
  latest_result_id?: string;
1575
-
1576
- /**
1577
- * Cumulative number of designs produced by the model before filtering and
1578
- * deduplication. Useful for monitoring generation efficiency.
1579
- */
1580
- total_proteins_generated_pre_filter?: number;
1581
-
1582
- /**
1583
- * Cumulative number of designs that survived filtering and deduplication and
1584
- * became scoreable samples.
1585
- */
1586
- total_proteins_inserted?: number;
1587
1563
  }
1588
1564
  }
1589
1565
 
@@ -3237,18 +3213,6 @@ export namespace DesignStartResponse {
3237
3213
  * ID of the most recently generated result
3238
3214
  */
3239
3215
  latest_result_id?: string;
3240
-
3241
- /**
3242
- * Cumulative number of designs produced by the model before filtering and
3243
- * deduplication. Useful for monitoring generation efficiency.
3244
- */
3245
- total_proteins_generated_pre_filter?: number;
3246
-
3247
- /**
3248
- * Cumulative number of designs that survived filtering and deduplication and
3249
- * became scoreable samples.
3250
- */
3251
- total_proteins_inserted?: number;
3252
3216
  }
3253
3217
  }
3254
3218
 
@@ -4538,18 +4502,6 @@ export namespace DesignStopResponse {
4538
4502
  * ID of the most recently generated result
4539
4503
  */
4540
4504
  latest_result_id?: string;
4541
-
4542
- /**
4543
- * Cumulative number of designs produced by the model before filtering and
4544
- * deduplication. Useful for monitoring generation efficiency.
4545
- */
4546
- total_proteins_generated_pre_filter?: number;
4547
-
4548
- /**
4549
- * Cumulative number of designs that survived filtering and deduplication and
4550
- * became scoreable samples.
4551
- */
4552
- total_proteins_inserted?: number;
4553
4505
  }
4554
4506
  }
4555
4507
 
package/src/resources/small-molecule/design.ts CHANGED
@@ -310,6 +310,13 @@ export namespace DesignRetrieveResponse {
310
310
  */
311
311
  pocket_residues?: { [key: string]: Array<number> };
312
312
 
313
+ /**
314
+ * Precomputed affinity-pocket artifacts for this target. When provided,
315
+ * small-molecule design/screen pipelines reuse this pocket and skip Compute
316
+ * affinity pocket search.
317
+ */
318
+ precomputed_affinity_pocket?: Target.PrecomputedAffinityPocket;
319
+
313
320
  /**
314
321
  * Reference ligands as SMILES strings that help the model identify the binding
315
322
  * pocket. When omitted, a set of drug-like default ligands is used for pocket
@@ -601,6 +608,19 @@ export namespace DesignRetrieveResponse {
601
608
  type: 'ligand_contact';
602
609
  }
603
610
  }
611
+
612
+ /**
613
+ * Precomputed affinity-pocket artifacts for this target. When provided,
614
+ * small-molecule design/screen pipelines reuse this pocket and skip Compute
615
+ * affinity pocket search.
616
+ */
617
+ export interface PrecomputedAffinityPocket {
618
+ method: 'reference_ligands' | 'residue_ids';
619
+
620
+ pocket_file_url: string;
621
+
622
+ structure_file_url: string;
623
+ }
604
624
  }
605
625
 
606
626
  /**
@@ -948,18 +968,6 @@ export namespace DesignRetrieveResponse {
948
968
  * ID of the most recently generated result
949
969
  */
950
970
  latest_result_id?: string;
951
-
952
- /**
953
- * Cumulative number of molecules produced by the model before filtering and
954
- * deduplication. Useful for monitoring generation efficiency.
955
- */
956
- total_molecules_generated_pre_filter?: number;
957
-
958
- /**
959
- * Cumulative number of molecules that survived filtering and deduplication and
960
- * became scoreable samples.
961
- */
962
- total_molecules_inserted?: number;
963
971
  }
964
972
  }
965
973
 
@@ -1051,18 +1059,6 @@ export namespace DesignListResponse {
1051
1059
  * ID of the most recently generated result
1052
1060
  */
1053
1061
  latest_result_id?: string;
1054
-
1055
- /**
1056
- * Cumulative number of molecules produced by the model before filtering and
1057
- * deduplication. Useful for monitoring generation efficiency.
1058
- */
1059
- total_molecules_generated_pre_filter?: number;
1060
-
1061
- /**
1062
- * Cumulative number of molecules that survived filtering and deduplication and
1063
- * became scoreable samples.
1064
- */
1065
- total_molecules_inserted?: number;
1066
1062
  }
1067
1063
  }
1068
1064
 
@@ -1424,6 +1420,13 @@ export namespace DesignStartResponse {
1424
1420
  */
1425
1421
  pocket_residues?: { [key: string]: Array<number> };
1426
1422
 
1423
+ /**
1424
+ * Precomputed affinity-pocket artifacts for this target. When provided,
1425
+ * small-molecule design/screen pipelines reuse this pocket and skip Compute
1426
+ * affinity pocket search.
1427
+ */
1428
+ precomputed_affinity_pocket?: Target.PrecomputedAffinityPocket;
1429
+
1427
1430
  /**
1428
1431
  * Reference ligands as SMILES strings that help the model identify the binding
1429
1432
  * pocket. When omitted, a set of drug-like default ligands is used for pocket
@@ -1715,6 +1718,19 @@ export namespace DesignStartResponse {
1715
1718
  type: 'ligand_contact';
1716
1719
  }
1717
1720
  }
1721
+
1722
+ /**
1723
+ * Precomputed affinity-pocket artifacts for this target. When provided,
1724
+ * small-molecule design/screen pipelines reuse this pocket and skip Compute
1725
+ * affinity pocket search.
1726
+ */
1727
+ export interface PrecomputedAffinityPocket {
1728
+ method: 'reference_ligands' | 'residue_ids';
1729
+
1730
+ pocket_file_url: string;
1731
+
1732
+ structure_file_url: string;
1733
+ }
1718
1734
  }
1719
1735
 
1720
1736
  /**
@@ -2062,18 +2078,6 @@ export namespace DesignStartResponse {
2062
2078
  * ID of the most recently generated result
2063
2079
  */
2064
2080
  latest_result_id?: string;
2065
-
2066
- /**
2067
- * Cumulative number of molecules produced by the model before filtering and
2068
- * deduplication. Useful for monitoring generation efficiency.
2069
- */
2070
- total_molecules_generated_pre_filter?: number;
2071
-
2072
- /**
2073
- * Cumulative number of molecules that survived filtering and deduplication and
2074
- * became scoreable samples.
2075
- */
2076
- total_molecules_inserted?: number;
2077
2081
  }
2078
2082
  }
2079
2083
 
@@ -2226,6 +2230,13 @@ export namespace DesignStopResponse {
2226
2230
  */
2227
2231
  pocket_residues?: { [key: string]: Array<number> };
2228
2232
 
2233
+ /**
2234
+ * Precomputed affinity-pocket artifacts for this target. When provided,
2235
+ * small-molecule design/screen pipelines reuse this pocket and skip Compute
2236
+ * affinity pocket search.
2237
+ */
2238
+ precomputed_affinity_pocket?: Target.PrecomputedAffinityPocket;
2239
+
2229
2240
  /**
2230
2241
  * Reference ligands as SMILES strings that help the model identify the binding
2231
2242
  * pocket. When omitted, a set of drug-like default ligands is used for pocket
@@ -2517,6 +2528,19 @@ export namespace DesignStopResponse {
2517
2528
  type: 'ligand_contact';
2518
2529
  }
2519
2530
  }
2531
+
2532
+ /**
2533
+ * Precomputed affinity-pocket artifacts for this target. When provided,
2534
+ * small-molecule design/screen pipelines reuse this pocket and skip Compute
2535
+ * affinity pocket search.
2536
+ */
2537
+ export interface PrecomputedAffinityPocket {
2538
+ method: 'reference_ligands' | 'residue_ids';
2539
+
2540
+ pocket_file_url: string;
2541
+
2542
+ structure_file_url: string;
2543
+ }
2520
2544
  }
2521
2545
 
2522
2546
  /**
@@ -2864,18 +2888,6 @@ export namespace DesignStopResponse {
2864
2888
  * ID of the most recently generated result
2865
2889
  */
2866
2890
  latest_result_id?: string;
2867
-
2868
- /**
2869
- * Cumulative number of molecules produced by the model before filtering and
2870
- * deduplication. Useful for monitoring generation efficiency.
2871
- */
2872
- total_molecules_generated_pre_filter?: number;
2873
-
2874
- /**
2875
- * Cumulative number of molecules that survived filtering and deduplication and
2876
- * became scoreable samples.
2877
- */
2878
- total_molecules_inserted?: number;
2879
2891
  }
2880
2892
  }
2881
2893
 
@@ -2964,6 +2976,13 @@ export namespace DesignEstimateCostParams {
2964
2976
  */
2965
2977
  pocket_residues?: { [key: string]: Array<number> };
2966
2978
 
2979
+ /**
2980
+ * Precomputed affinity-pocket artifacts for this target. When provided,
2981
+ * small-molecule design/screen pipelines reuse this pocket and skip Compute
2982
+ * affinity pocket search.
2983
+ */
2984
+ precomputed_affinity_pocket?: Target.PrecomputedAffinityPocket;
2985
+
2967
2986
  /**
2968
2987
  * Reference ligands as SMILES strings that help the model identify the binding
2969
2988
  * pocket. When omitted, a set of drug-like default ligands is used for pocket
@@ -3251,6 +3270,19 @@ export namespace DesignEstimateCostParams {
3251
3270
  type: 'ligand_contact';
3252
3271
  }
3253
3272
  }
3273
+
3274
+ /**
3275
+ * Precomputed affinity-pocket artifacts for this target. When provided,
3276
+ * small-molecule design/screen pipelines reuse this pocket and skip Compute
3277
+ * affinity pocket search.
3278
+ */
3279
+ export interface PrecomputedAffinityPocket {
3280
+ method: 'reference_ligands' | 'residue_ids';
3281
+
3282
+ pocket_file_url: string;
3283
+
3284
+ structure_file_url: string;
3285
+ }
3254
3286
  }
3255
3287
 
3256
3288
  /**
@@ -3659,6 +3691,13 @@ export namespace DesignStartParams {
3659
3691
  */
3660
3692
  pocket_residues?: { [key: string]: Array<number> };
3661
3693
 
3694
+ /**
3695
+ * Precomputed affinity-pocket artifacts for this target. When provided,
3696
+ * small-molecule design/screen pipelines reuse this pocket and skip Compute
3697
+ * affinity pocket search.
3698
+ */
3699
+ precomputed_affinity_pocket?: Target.PrecomputedAffinityPocket;
3700
+
3662
3701
  /**
3663
3702
  * Reference ligands as SMILES strings that help the model identify the binding
3664
3703
  * pocket. When omitted, a set of drug-like default ligands is used for pocket
@@ -3946,6 +3985,19 @@ export namespace DesignStartParams {
3946
3985
  type: 'ligand_contact';
3947
3986
  }
3948
3987
  }
3988
+
3989
+ /**
3990
+ * Precomputed affinity-pocket artifacts for this target. When provided,
3991
+ * small-molecule design/screen pipelines reuse this pocket and skip Compute
3992
+ * affinity pocket search.
3993
+ */
3994
+ export interface PrecomputedAffinityPocket {
3995
+ method: 'reference_ligands' | 'residue_ids';
3996
+
3997
+ pocket_file_url: string;
3998
+
3999
+ structure_file_url: string;
4000
+ }
3949
4001
  }
3950
4002
 
3951
4003
  /**
package/src/resources/small-molecule/library-screen.ts CHANGED
@@ -300,6 +300,13 @@ export namespace LibraryScreenRetrieveResponse {
300
300
  */
301
301
  pocket_residues?: { [key: string]: Array<number> };
302
302
 
303
+ /**
304
+ * Precomputed affinity-pocket artifacts for this target. When provided,
305
+ * small-molecule design/screen pipelines reuse this pocket and skip Compute
306
+ * affinity pocket search.
307
+ */
308
+ precomputed_affinity_pocket?: Target.PrecomputedAffinityPocket;
309
+
303
310
  /**
304
311
  * Reference ligands as SMILES strings that help the model identify the binding
305
312
  * pocket. When omitted, a set of drug-like default ligands is used for pocket
@@ -591,6 +598,19 @@ export namespace LibraryScreenRetrieveResponse {
591
598
  type: 'ligand_contact';
592
599
  }
593
600
  }
601
+
602
+ /**
603
+ * Precomputed affinity-pocket artifacts for this target. When provided,
604
+ * small-molecule design/screen pipelines reuse this pocket and skip Compute
605
+ * affinity pocket search.
606
+ */
607
+ export interface PrecomputedAffinityPocket {
608
+ method: 'reference_ligands' | 'residue_ids';
609
+
610
+ pocket_file_url: string;
611
+
612
+ structure_file_url: string;
613
+ }
594
614
  }
595
615
 
596
616
  /**
@@ -1431,6 +1451,13 @@ export namespace LibraryScreenStartResponse {
1431
1451
  */
1432
1452
  pocket_residues?: { [key: string]: Array<number> };
1433
1453
 
1454
+ /**
1455
+ * Precomputed affinity-pocket artifacts for this target. When provided,
1456
+ * small-molecule design/screen pipelines reuse this pocket and skip Compute
1457
+ * affinity pocket search.
1458
+ */
1459
+ precomputed_affinity_pocket?: Target.PrecomputedAffinityPocket;
1460
+
1434
1461
  /**
1435
1462
  * Reference ligands as SMILES strings that help the model identify the binding
1436
1463
  * pocket. When omitted, a set of drug-like default ligands is used for pocket
@@ -1722,6 +1749,19 @@ export namespace LibraryScreenStartResponse {
1722
1749
  type: 'ligand_contact';
1723
1750
  }
1724
1751
  }
1752
+
1753
+ /**
1754
+ * Precomputed affinity-pocket artifacts for this target. When provided,
1755
+ * small-molecule design/screen pipelines reuse this pocket and skip Compute
1756
+ * affinity pocket search.
1757
+ */
1758
+ export interface PrecomputedAffinityPocket {
1759
+ method: 'reference_ligands' | 'residue_ids';
1760
+
1761
+ pocket_file_url: string;
1762
+
1763
+ structure_file_url: string;
1764
+ }
1725
1765
  }
1726
1766
 
1727
1767
  /**
@@ -2235,6 +2275,13 @@ export namespace LibraryScreenStopResponse {
2235
2275
  */
2236
2276
  pocket_residues?: { [key: string]: Array<number> };
2237
2277
 
2278
+ /**
2279
+ * Precomputed affinity-pocket artifacts for this target. When provided,
2280
+ * small-molecule design/screen pipelines reuse this pocket and skip Compute
2281
+ * affinity pocket search.
2282
+ */
2283
+ precomputed_affinity_pocket?: Target.PrecomputedAffinityPocket;
2284
+
2238
2285
  /**
2239
2286
  * Reference ligands as SMILES strings that help the model identify the binding
2240
2287
  * pocket. When omitted, a set of drug-like default ligands is used for pocket
@@ -2526,6 +2573,19 @@ export namespace LibraryScreenStopResponse {
2526
2573
  type: 'ligand_contact';
2527
2574
  }
2528
2575
  }
2576
+
2577
+ /**
2578
+ * Precomputed affinity-pocket artifacts for this target. When provided,
2579
+ * small-molecule design/screen pipelines reuse this pocket and skip Compute
2580
+ * affinity pocket search.
2581
+ */
2582
+ export interface PrecomputedAffinityPocket {
2583
+ method: 'reference_ligands' | 'residue_ids';
2584
+
2585
+ pocket_file_url: string;
2586
+
2587
+ structure_file_url: string;
2588
+ }
2529
2589
  }
2530
2590
 
2531
2591
  /**
@@ -2991,6 +3051,13 @@ export namespace LibraryScreenEstimateCostParams {
2991
3051
  */
2992
3052
  pocket_residues?: { [key: string]: Array<number> };
2993
3053
 
3054
+ /**
3055
+ * Precomputed affinity-pocket artifacts for this target. When provided,
3056
+ * small-molecule design/screen pipelines reuse this pocket and skip Compute
3057
+ * affinity pocket search.
3058
+ */
3059
+ precomputed_affinity_pocket?: Target.PrecomputedAffinityPocket;
3060
+
2994
3061
  /**
2995
3062
  * Reference ligands as SMILES strings that help the model identify the binding
2996
3063
  * pocket. When omitted, a set of drug-like default ligands is used for pocket
@@ -3278,6 +3345,19 @@ export namespace LibraryScreenEstimateCostParams {
3278
3345
  type: 'ligand_contact';
3279
3346
  }
3280
3347
  }
3348
+
3349
+ /**
3350
+ * Precomputed affinity-pocket artifacts for this target. When provided,
3351
+ * small-molecule design/screen pipelines reuse this pocket and skip Compute
3352
+ * affinity pocket search.
3353
+ */
3354
+ export interface PrecomputedAffinityPocket {
3355
+ method: 'reference_ligands' | 'residue_ids';
3356
+
3357
+ pocket_file_url: string;
3358
+
3359
+ structure_file_url: string;
3360
+ }
3281
3361
  }
3282
3362
 
3283
3363
  /**
@@ -3694,6 +3774,13 @@ export namespace LibraryScreenStartParams {
3694
3774
  */
3695
3775
  pocket_residues?: { [key: string]: Array<number> };
3696
3776
 
3777
+ /**
3778
+ * Precomputed affinity-pocket artifacts for this target. When provided,
3779
+ * small-molecule design/screen pipelines reuse this pocket and skip Compute
3780
+ * affinity pocket search.
3781
+ */
3782
+ precomputed_affinity_pocket?: Target.PrecomputedAffinityPocket;
3783
+
3697
3784
  /**
3698
3785
  * Reference ligands as SMILES strings that help the model identify the binding
3699
3786
  * pocket. When omitted, a set of drug-like default ligands is used for pocket
@@ -3981,6 +4068,19 @@ export namespace LibraryScreenStartParams {
3981
4068
  type: 'ligand_contact';
3982
4069
  }
3983
4070
  }
4071
+
4072
+ /**
4073
+ * Precomputed affinity-pocket artifacts for this target. When provided,
4074
+ * small-molecule design/screen pipelines reuse this pocket and skip Compute
4075
+ * affinity pocket search.
4076
+ */
4077
+ export interface PrecomputedAffinityPocket {
4078
+ method: 'reference_ligands' | 'residue_ids';
4079
+
4080
+ pocket_file_url: string;
4081
+
4082
+ structure_file_url: string;
4083
+ }
3984
4084
  }
3985
4085
 
3986
4086
  /**