boltz-api 0.40.0 → 0.42.0

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 (27) hide show
  1. package/CHANGELOG.md +16 -0
  2. package/package.json +1 -1
  3. package/resources/predictions/structure-and-binding.d.mts +100 -88
  4. package/resources/predictions/structure-and-binding.d.mts.map +1 -1
  5. package/resources/predictions/structure-and-binding.d.ts +100 -88
  6. package/resources/predictions/structure-and-binding.d.ts.map +1 -1
  7. package/resources/protein/design.d.mts +0 -40
  8. package/resources/protein/design.d.mts.map +1 -1
  9. package/resources/protein/design.d.ts +0 -40
  10. package/resources/protein/design.d.ts.map +1 -1
  11. package/resources/small-molecule/design.d.mts +80 -40
  12. package/resources/small-molecule/design.d.mts.map +1 -1
  13. package/resources/small-molecule/design.d.ts +80 -40
  14. package/resources/small-molecule/design.d.ts.map +1 -1
  15. package/resources/small-molecule/library-screen.d.mts +80 -0
  16. package/resources/small-molecule/library-screen.d.mts.map +1 -1
  17. package/resources/small-molecule/library-screen.d.ts +80 -0
  18. package/resources/small-molecule/library-screen.d.ts.map +1 -1
  19. package/src/resources/predictions/structure-and-binding.ts +108 -96
  20. package/src/resources/protein/design.ts +0 -48
  21. package/src/resources/small-molecule/design.ts +100 -48
  22. package/src/resources/small-molecule/library-screen.ts +100 -0
  23. package/src/version.ts +1 -1
  24. package/version.d.mts +1 -1
  25. package/version.d.ts +1 -1
  26. package/version.js +1 -1
  27. package/version.mjs +1 -1
package/resources/protein/design.d.ts.map CHANGED
@@ -1 +1 @@
1
- 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package/resources/small-molecule/design.d.mts CHANGED
@@ -236,6 +236,12 @@ export declare namespace DesignRetrieveResponse {
236
236
  pocket_residues?: {
237
237
  [key: string]: Array<number>;
238
238
  };
239
+ /**
240
+ * Precomputed affinity-pocket artifacts for this target. When provided,
241
+ * small-molecule design/screen pipelines reuse this pocket and skip Compute
242
+ * affinity pocket search.
243
+ */
244
+ precomputed_affinity_pocket?: Target.PrecomputedAffinityPocket;
239
245
  /**
240
246
  * Reference ligands as SMILES strings that help the model identify the binding
241
247
  * pocket. When omitted, a set of drug-like default ligands is used for pocket
@@ -478,6 +484,16 @@ export declare namespace DesignRetrieveResponse {
478
484
  type: 'ligand_contact';
479
485
  }
480
486
  }
487
+ /**
488
+ * Precomputed affinity-pocket artifacts for this target. When provided,
489
+ * small-molecule design/screen pipelines reuse this pocket and skip Compute
490
+ * affinity pocket search.
491
+ */
492
+ interface PrecomputedAffinityPocket {
493
+ method: 'reference_ligands' | 'residue_ids';
494
+ pocket_file_url: string;
495
+ structure_file_url: string;
496
+ }
481
497
  }
482
498
  /**
483
499
  * Molecule filtering configuration. Controls both Boltz built-in SMARTS filtering
@@ -757,16 +773,6 @@ export declare namespace DesignRetrieveResponse {
757
773
  * ID of the most recently generated result
758
774
  */
759
775
  latest_result_id?: string;
760
- /**
761
- * Cumulative number of molecules produced by the model before filtering and
762
- * deduplication. Useful for monitoring generation efficiency.
763
- */
764
- total_molecules_generated_pre_filter?: number;
765
- /**
766
- * Cumulative number of molecules that survived filtering and deduplication and
767
- * became scoreable samples.
768
- */
769
- total_molecules_inserted?: number;
770
776
  }
771
777
  }
772
778
  /**
@@ -838,16 +844,6 @@ export declare namespace DesignListResponse {
838
844
  * ID of the most recently generated result
839
845
  */
840
846
  latest_result_id?: string;
841
- /**
842
- * Cumulative number of molecules produced by the model before filtering and
843
- * deduplication. Useful for monitoring generation efficiency.
844
- */
845
- total_molecules_generated_pre_filter?: number;
846
- /**
847
- * Cumulative number of molecules that survived filtering and deduplication and
848
- * became scoreable samples.
849
- */
850
- total_molecules_inserted?: number;
851
847
  }
852
848
  }
853
849
  export interface DesignDeleteDataResponse {
@@ -1141,6 +1137,12 @@ export declare namespace DesignStartResponse {
1141
1137
  pocket_residues?: {
1142
1138
  [key: string]: Array<number>;
1143
1139
  };
1140
+ /**
1141
+ * Precomputed affinity-pocket artifacts for this target. When provided,
1142
+ * small-molecule design/screen pipelines reuse this pocket and skip Compute
1143
+ * affinity pocket search.
1144
+ */
1145
+ precomputed_affinity_pocket?: Target.PrecomputedAffinityPocket;
1144
1146
  /**
1145
1147
  * Reference ligands as SMILES strings that help the model identify the binding
1146
1148
  * pocket. When omitted, a set of drug-like default ligands is used for pocket
@@ -1383,6 +1385,16 @@ export declare namespace DesignStartResponse {
1383
1385
  type: 'ligand_contact';
1384
1386
  }
1385
1387
  }
1388
+ /**
1389
+ * Precomputed affinity-pocket artifacts for this target. When provided,
1390
+ * small-molecule design/screen pipelines reuse this pocket and skip Compute
1391
+ * affinity pocket search.
1392
+ */
1393
+ interface PrecomputedAffinityPocket {
1394
+ method: 'reference_ligands' | 'residue_ids';
1395
+ pocket_file_url: string;
1396
+ structure_file_url: string;
1397
+ }
1386
1398
  }
1387
1399
  /**
1388
1400
  * Molecule filtering configuration. Controls both Boltz built-in SMARTS filtering
@@ -1662,16 +1674,6 @@ export declare namespace DesignStartResponse {
1662
1674
  * ID of the most recently generated result
1663
1675
  */
1664
1676
  latest_result_id?: string;
1665
- /**
1666
- * Cumulative number of molecules produced by the model before filtering and
1667
- * deduplication. Useful for monitoring generation efficiency.
1668
- */
1669
- total_molecules_generated_pre_filter?: number;
1670
- /**
1671
- * Cumulative number of molecules that survived filtering and deduplication and
1672
- * became scoreable samples.
1673
- */
1674
- total_molecules_inserted?: number;
1675
1677
  }
1676
1678
  }
1677
1679
  /**
@@ -1797,6 +1799,12 @@ export declare namespace DesignStopResponse {
1797
1799
  pocket_residues?: {
1798
1800
  [key: string]: Array<number>;
1799
1801
  };
1802
+ /**
1803
+ * Precomputed affinity-pocket artifacts for this target. When provided,
1804
+ * small-molecule design/screen pipelines reuse this pocket and skip Compute
1805
+ * affinity pocket search.
1806
+ */
1807
+ precomputed_affinity_pocket?: Target.PrecomputedAffinityPocket;
1800
1808
  /**
1801
1809
  * Reference ligands as SMILES strings that help the model identify the binding
1802
1810
  * pocket. When omitted, a set of drug-like default ligands is used for pocket
@@ -2039,6 +2047,16 @@ export declare namespace DesignStopResponse {
2039
2047
  type: 'ligand_contact';
2040
2048
  }
2041
2049
  }
2050
+ /**
2051
+ * Precomputed affinity-pocket artifacts for this target. When provided,
2052
+ * small-molecule design/screen pipelines reuse this pocket and skip Compute
2053
+ * affinity pocket search.
2054
+ */
2055
+ interface PrecomputedAffinityPocket {
2056
+ method: 'reference_ligands' | 'residue_ids';
2057
+ pocket_file_url: string;
2058
+ structure_file_url: string;
2059
+ }
2042
2060
  }
2043
2061
  /**
2044
2062
  * Molecule filtering configuration. Controls both Boltz built-in SMARTS filtering
@@ -2318,16 +2336,6 @@ export declare namespace DesignStopResponse {
2318
2336
  * ID of the most recently generated result
2319
2337
  */
2320
2338
  latest_result_id?: string;
2321
- /**
2322
- * Cumulative number of molecules produced by the model before filtering and
2323
- * deduplication. Useful for monitoring generation efficiency.
2324
- */
2325
- total_molecules_generated_pre_filter?: number;
2326
- /**
2327
- * Cumulative number of molecules that survived filtering and deduplication and
2328
- * became scoreable samples.
2329
- */
2330
- total_molecules_inserted?: number;
2331
2339
  }
2332
2340
  }
2333
2341
  export interface DesignRetrieveParams {
@@ -2405,6 +2413,12 @@ export declare namespace DesignEstimateCostParams {
2405
2413
  pocket_residues?: {
2406
2414
  [key: string]: Array<number>;
2407
2415
  };
2416
+ /**
2417
+ * Precomputed affinity-pocket artifacts for this target. When provided,
2418
+ * small-molecule design/screen pipelines reuse this pocket and skip Compute
2419
+ * affinity pocket search.
2420
+ */
2421
+ precomputed_affinity_pocket?: Target.PrecomputedAffinityPocket;
2408
2422
  /**
2409
2423
  * Reference ligands as SMILES strings that help the model identify the binding
2410
2424
  * pocket. When omitted, a set of drug-like default ligands is used for pocket
@@ -2647,6 +2661,16 @@ export declare namespace DesignEstimateCostParams {
2647
2661
  type: 'ligand_contact';
2648
2662
  }
2649
2663
  }
2664
+ /**
2665
+ * Precomputed affinity-pocket artifacts for this target. When provided,
2666
+ * small-molecule design/screen pipelines reuse this pocket and skip Compute
2667
+ * affinity pocket search.
2668
+ */
2669
+ interface PrecomputedAffinityPocket {
2670
+ method: 'reference_ligands' | 'residue_ids';
2671
+ pocket_file_url: string;
2672
+ structure_file_url: string;
2673
+ }
2650
2674
  }
2651
2675
  /**
2652
2676
  * Molecule filtering configuration. Controls both Boltz built-in SMARTS filtering
@@ -2980,6 +3004,12 @@ export declare namespace DesignStartParams {
2980
3004
  pocket_residues?: {
2981
3005
  [key: string]: Array<number>;
2982
3006
  };
3007
+ /**
3008
+ * Precomputed affinity-pocket artifacts for this target. When provided,
3009
+ * small-molecule design/screen pipelines reuse this pocket and skip Compute
3010
+ * affinity pocket search.
3011
+ */
3012
+ precomputed_affinity_pocket?: Target.PrecomputedAffinityPocket;
2983
3013
  /**
2984
3014
  * Reference ligands as SMILES strings that help the model identify the binding
2985
3015
  * pocket. When omitted, a set of drug-like default ligands is used for pocket
@@ -3222,6 +3252,16 @@ export declare namespace DesignStartParams {
3222
3252
  type: 'ligand_contact';
3223
3253
  }
3224
3254
  }
3255
+ /**
3256
+ * Precomputed affinity-pocket artifacts for this target. When provided,
3257
+ * small-molecule design/screen pipelines reuse this pocket and skip Compute
3258
+ * affinity pocket search.
3259
+ */
3260
+ interface PrecomputedAffinityPocket {
3261
+ method: 'reference_ligands' | 'residue_ids';
3262
+ pocket_file_url: string;
3263
+ structure_file_url: string;
3264
+ }
3225
3265
  }
3226
3266
  /**
3227
3267
  * Molecule filtering configuration. Controls both Boltz built-in SMARTS filtering