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
@@ -1 +1 @@
1
- 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@@ -176,7 +176,7 @@ export declare namespace LibraryScreenRetrieveResponse {
176
176
  interface Input {
177
177
  molecules: Input.Molecules;
178
178
  /**
179
- * Target protein with binding pocket for small molecule design or screening
179
+ * Target protein sequences for small molecule design or screening.
180
180
  */
181
181
  target: Input.Target;
182
182
  /**
@@ -197,7 +197,7 @@ export declare namespace LibraryScreenRetrieveResponse {
197
197
  url_expires_at: string;
198
198
  }
199
199
  /**
200
- * Target protein with binding pocket for small molecule design or screening
200
+ * Target protein sequences for small molecule design or screening.
201
201
  */
202
202
  interface Target {
203
203
  /**
@@ -215,6 +215,11 @@ export declare namespace LibraryScreenRetrieveResponse {
215
215
  * currently support ligand_ccd only; ligand_smiles is unsupported.
216
216
  */
217
217
  constraints?: Array<Target.PocketConstraintResponse | Target.ContactConstraintResponse>;
218
+ /**
219
+ * When true, pocket_residues are also sent as a forced Boltz2 pocket constraint
220
+ * while scoring candidate molecules. Defaults to false.
221
+ */
222
+ enable_pocket_conditioning?: boolean;
218
223
  /**
219
224
  * Binding pocket residues, keyed by chain ID. Each key is a chain ID (e.g. "A")
220
225
  * and the value is an array of 0-indexed residue indices that define the binding
@@ -232,6 +237,11 @@ export declare namespace LibraryScreenRetrieveResponse {
232
237
  * detection.
233
238
  */
234
239
  reference_ligands?: Array<string>;
240
+ /**
241
+ * Target is defined directly by protein sequences rather than a structure
242
+ * template.
243
+ */
244
+ type?: 'no_template';
235
245
  }
236
246
  namespace Target {
237
247
  interface Entity {
@@ -252,10 +262,10 @@ export declare namespace LibraryScreenRetrieveResponse {
252
262
  * Post-translational modifications. Optional; defaults to an empty list when
253
263
  * omitted.
254
264
  */
255
- modifications?: Array<Entity.CcdModificationResponse | Entity.SmilesModificationResponse>;
265
+ modifications?: Array<Entity.Modification>;
256
266
  }
257
267
  namespace Entity {
258
- interface CcdModificationResponse {
268
+ interface Modification {
259
269
  /**
260
270
  * 0-based index of the residue to modify
261
271
  */
@@ -267,17 +277,6 @@ export declare namespace LibraryScreenRetrieveResponse {
267
277
  */
268
278
  value: string;
269
279
  }
270
- interface SmilesModificationResponse {
271
- /**
272
- * 0-based index of the residue to modify
273
- */
274
- residue_index: number;
275
- type: 'smiles';
276
- /**
277
- * SMILES string for the modification
278
- */
279
- value: string;
280
- }
281
280
  }
282
281
  /**
283
282
  * Bond between two atoms. Atom-level ligand references currently support
@@ -1093,7 +1092,7 @@ export declare namespace LibraryScreenStartResponse {
1093
1092
  interface Input {
1094
1093
  molecules: Input.Molecules;
1095
1094
  /**
1096
- * Target protein with binding pocket for small molecule design or screening
1095
+ * Target protein sequences for small molecule design or screening.
1097
1096
  */
1098
1097
  target: Input.Target;
1099
1098
  /**
@@ -1114,7 +1113,7 @@ export declare namespace LibraryScreenStartResponse {
1114
1113
  url_expires_at: string;
1115
1114
  }
1116
1115
  /**
1117
- * Target protein with binding pocket for small molecule design or screening
1116
+ * Target protein sequences for small molecule design or screening.
1118
1117
  */
1119
1118
  interface Target {
1120
1119
  /**
@@ -1132,6 +1131,11 @@ export declare namespace LibraryScreenStartResponse {
1132
1131
  * currently support ligand_ccd only; ligand_smiles is unsupported.
1133
1132
  */
1134
1133
  constraints?: Array<Target.PocketConstraintResponse | Target.ContactConstraintResponse>;
1134
+ /**
1135
+ * When true, pocket_residues are also sent as a forced Boltz2 pocket constraint
1136
+ * while scoring candidate molecules. Defaults to false.
1137
+ */
1138
+ enable_pocket_conditioning?: boolean;
1135
1139
  /**
1136
1140
  * Binding pocket residues, keyed by chain ID. Each key is a chain ID (e.g. "A")
1137
1141
  * and the value is an array of 0-indexed residue indices that define the binding
@@ -1149,6 +1153,11 @@ export declare namespace LibraryScreenStartResponse {
1149
1153
  * detection.
1150
1154
  */
1151
1155
  reference_ligands?: Array<string>;
1156
+ /**
1157
+ * Target is defined directly by protein sequences rather than a structure
1158
+ * template.
1159
+ */
1160
+ type?: 'no_template';
1152
1161
  }
1153
1162
  namespace Target {
1154
1163
  interface Entity {
@@ -1169,10 +1178,10 @@ export declare namespace LibraryScreenStartResponse {
1169
1178
  * Post-translational modifications. Optional; defaults to an empty list when
1170
1179
  * omitted.
1171
1180
  */
1172
- modifications?: Array<Entity.CcdModificationResponse | Entity.SmilesModificationResponse>;
1181
+ modifications?: Array<Entity.Modification>;
1173
1182
  }
1174
1183
  namespace Entity {
1175
- interface CcdModificationResponse {
1184
+ interface Modification {
1176
1185
  /**
1177
1186
  * 0-based index of the residue to modify
1178
1187
  */
@@ -1184,17 +1193,6 @@ export declare namespace LibraryScreenStartResponse {
1184
1193
  */
1185
1194
  value: string;
1186
1195
  }
1187
- interface SmilesModificationResponse {
1188
- /**
1189
- * 0-based index of the residue to modify
1190
- */
1191
- residue_index: number;
1192
- type: 'smiles';
1193
- /**
1194
- * SMILES string for the modification
1195
- */
1196
- value: string;
1197
- }
1198
1196
  }
1199
1197
  /**
1200
1198
  * Bond between two atoms. Atom-level ligand references currently support
@@ -1749,7 +1747,7 @@ export declare namespace LibraryScreenStopResponse {
1749
1747
  interface Input {
1750
1748
  molecules: Input.Molecules;
1751
1749
  /**
1752
- * Target protein with binding pocket for small molecule design or screening
1750
+ * Target protein sequences for small molecule design or screening.
1753
1751
  */
1754
1752
  target: Input.Target;
1755
1753
  /**
@@ -1770,7 +1768,7 @@ export declare namespace LibraryScreenStopResponse {
1770
1768
  url_expires_at: string;
1771
1769
  }
1772
1770
  /**
1773
- * Target protein with binding pocket for small molecule design or screening
1771
+ * Target protein sequences for small molecule design or screening.
1774
1772
  */
1775
1773
  interface Target {
1776
1774
  /**
@@ -1788,6 +1786,11 @@ export declare namespace LibraryScreenStopResponse {
1788
1786
  * currently support ligand_ccd only; ligand_smiles is unsupported.
1789
1787
  */
1790
1788
  constraints?: Array<Target.PocketConstraintResponse | Target.ContactConstraintResponse>;
1789
+ /**
1790
+ * When true, pocket_residues are also sent as a forced Boltz2 pocket constraint
1791
+ * while scoring candidate molecules. Defaults to false.
1792
+ */
1793
+ enable_pocket_conditioning?: boolean;
1791
1794
  /**
1792
1795
  * Binding pocket residues, keyed by chain ID. Each key is a chain ID (e.g. "A")
1793
1796
  * and the value is an array of 0-indexed residue indices that define the binding
@@ -1805,6 +1808,11 @@ export declare namespace LibraryScreenStopResponse {
1805
1808
  * detection.
1806
1809
  */
1807
1810
  reference_ligands?: Array<string>;
1811
+ /**
1812
+ * Target is defined directly by protein sequences rather than a structure
1813
+ * template.
1814
+ */
1815
+ type?: 'no_template';
1808
1816
  }
1809
1817
  namespace Target {
1810
1818
  interface Entity {
@@ -1825,10 +1833,10 @@ export declare namespace LibraryScreenStopResponse {
1825
1833
  * Post-translational modifications. Optional; defaults to an empty list when
1826
1834
  * omitted.
1827
1835
  */
1828
- modifications?: Array<Entity.CcdModificationResponse | Entity.SmilesModificationResponse>;
1836
+ modifications?: Array<Entity.Modification>;
1829
1837
  }
1830
1838
  namespace Entity {
1831
- interface CcdModificationResponse {
1839
+ interface Modification {
1832
1840
  /**
1833
1841
  * 0-based index of the residue to modify
1834
1842
  */
@@ -1840,17 +1848,6 @@ export declare namespace LibraryScreenStopResponse {
1840
1848
  */
1841
1849
  value: string;
1842
1850
  }
1843
- interface SmilesModificationResponse {
1844
- /**
1845
- * 0-based index of the residue to modify
1846
- */
1847
- residue_index: number;
1848
- type: 'smiles';
1849
- /**
1850
- * SMILES string for the modification
1851
- */
1852
- value: string;
1853
- }
1854
1851
  }
1855
1852
  /**
1856
1853
  * Bond between two atoms. Atom-level ligand references currently support
@@ -2360,7 +2357,7 @@ export interface LibraryScreenEstimateCostParams {
2360
2357
  */
2361
2358
  molecules: Array<LibraryScreenEstimateCostParams.Molecule>;
2362
2359
  /**
2363
- * Target protein with binding pocket for small molecule design or screening
2360
+ * Target protein sequences for small molecule design or screening.
2364
2361
  */
2365
2362
  target: LibraryScreenEstimateCostParams.Target;
2366
2363
  /**
@@ -2392,7 +2389,7 @@ export declare namespace LibraryScreenEstimateCostParams {
2392
2389
  id?: string;
2393
2390
  }
2394
2391
  /**
2395
- * Target protein with binding pocket for small molecule design or screening
2392
+ * Target protein sequences for small molecule design or screening.
2396
2393
  */
2397
2394
  interface Target {
2398
2395
  /**
@@ -2410,6 +2407,11 @@ export declare namespace LibraryScreenEstimateCostParams {
2410
2407
  * currently support ligand_ccd only; ligand_smiles is unsupported.
2411
2408
  */
2412
2409
  constraints?: Array<Target.PocketConstraint | Target.ContactConstraint>;
2410
+ /**
2411
+ * When true, pocket_residues are also sent as a forced Boltz2 pocket constraint
2412
+ * while scoring candidate molecules. Defaults to false.
2413
+ */
2414
+ enable_pocket_conditioning?: boolean;
2413
2415
  /**
2414
2416
  * Binding pocket residues, keyed by chain ID. Each key is a chain ID (e.g. "A")
2415
2417
  * and the value is an array of 0-indexed residue indices that define the binding
@@ -2427,6 +2429,11 @@ export declare namespace LibraryScreenEstimateCostParams {
2427
2429
  * detection.
2428
2430
  */
2429
2431
  reference_ligands?: Array<string>;
2432
+ /**
2433
+ * Target is defined directly by protein sequences rather than a structure
2434
+ * template.
2435
+ */
2436
+ type?: 'no_template';
2430
2437
  }
2431
2438
  namespace Target {
2432
2439
  interface Entity {
@@ -2447,10 +2454,10 @@ export declare namespace LibraryScreenEstimateCostParams {
2447
2454
  * Post-translational modifications. Optional; defaults to an empty list when
2448
2455
  * omitted.
2449
2456
  */
2450
- modifications?: Array<Entity.CcdModification | Entity.SmilesModification>;
2457
+ modifications?: Array<Entity.Modification>;
2451
2458
  }
2452
2459
  namespace Entity {
2453
- interface CcdModification {
2460
+ interface Modification {
2454
2461
  /**
2455
2462
  * 0-based index of the residue to modify
2456
2463
  */
@@ -2462,17 +2469,6 @@ export declare namespace LibraryScreenEstimateCostParams {
2462
2469
  */
2463
2470
  value: string;
2464
2471
  }
2465
- interface SmilesModification {
2466
- /**
2467
- * 0-based index of the residue to modify
2468
- */
2469
- residue_index: number;
2470
- type: 'smiles';
2471
- /**
2472
- * SMILES string for the modification
2473
- */
2474
- value: string;
2475
- }
2476
2472
  }
2477
2473
  /**
2478
2474
  * Bond between two atoms. Atom-level ligand references currently support
@@ -2941,7 +2937,7 @@ export interface LibraryScreenStartParams {
2941
2937
  */
2942
2938
  molecules: Array<LibraryScreenStartParams.Molecule>;
2943
2939
  /**
2944
- * Target protein with binding pocket for small molecule design or screening
2940
+ * Target protein sequences for small molecule design or screening.
2945
2941
  */
2946
2942
  target: LibraryScreenStartParams.Target;
2947
2943
  /**
@@ -2973,7 +2969,7 @@ export declare namespace LibraryScreenStartParams {
2973
2969
  id?: string;
2974
2970
  }
2975
2971
  /**
2976
- * Target protein with binding pocket for small molecule design or screening
2972
+ * Target protein sequences for small molecule design or screening.
2977
2973
  */
2978
2974
  interface Target {
2979
2975
  /**
@@ -2991,6 +2987,11 @@ export declare namespace LibraryScreenStartParams {
2991
2987
  * currently support ligand_ccd only; ligand_smiles is unsupported.
2992
2988
  */
2993
2989
  constraints?: Array<Target.PocketConstraint | Target.ContactConstraint>;
2990
+ /**
2991
+ * When true, pocket_residues are also sent as a forced Boltz2 pocket constraint
2992
+ * while scoring candidate molecules. Defaults to false.
2993
+ */
2994
+ enable_pocket_conditioning?: boolean;
2994
2995
  /**
2995
2996
  * Binding pocket residues, keyed by chain ID. Each key is a chain ID (e.g. "A")
2996
2997
  * and the value is an array of 0-indexed residue indices that define the binding
@@ -3008,6 +3009,11 @@ export declare namespace LibraryScreenStartParams {
3008
3009
  * detection.
3009
3010
  */
3010
3011
  reference_ligands?: Array<string>;
3012
+ /**
3013
+ * Target is defined directly by protein sequences rather than a structure
3014
+ * template.
3015
+ */
3016
+ type?: 'no_template';
3011
3017
  }
3012
3018
  namespace Target {
3013
3019
  interface Entity {
@@ -3028,10 +3034,10 @@ export declare namespace LibraryScreenStartParams {
3028
3034
  * Post-translational modifications. Optional; defaults to an empty list when
3029
3035
  * omitted.
3030
3036
  */
3031
- modifications?: Array<Entity.CcdModification | Entity.SmilesModification>;
3037
+ modifications?: Array<Entity.Modification>;
3032
3038
  }
3033
3039
  namespace Entity {
3034
- interface CcdModification {
3040
+ interface Modification {
3035
3041
  /**
3036
3042
  * 0-based index of the residue to modify
3037
3043
  */
@@ -3043,17 +3049,6 @@ export declare namespace LibraryScreenStartParams {
3043
3049
  */
3044
3050
  value: string;
3045
3051
  }
3046
- interface SmilesModification {
3047
- /**
3048
- * 0-based index of the residue to modify
3049
- */
3050
- residue_index: number;
3051
- type: 'smiles';
3052
- /**
3053
- * SMILES string for the modification
3054
- */
3055
- value: string;
3056
- }
3057
3052
  }
3058
3053
  /**
3059
3054
  * Bond between two atoms. Atom-level ligand references currently support