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/protein/library-screen.d.ts.map CHANGED
@@ -1 +1 @@
1
- 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package/resources/small-molecule/design.d.mts CHANGED
@@ -182,7 +182,7 @@ export declare namespace DesignRetrieveResponse {
182
182
  */
183
183
  num_molecules: number;
184
184
  /**
185
- * Target protein with binding pocket for small molecule design or screening
185
+ * Target protein sequences for small molecule design or screening.
186
186
  */
187
187
  target: Input.Target;
188
188
  /**
@@ -207,7 +207,7 @@ export declare namespace DesignRetrieveResponse {
207
207
  }
208
208
  namespace Input {
209
209
  /**
210
- * Target protein with binding pocket for small molecule design or screening
210
+ * Target protein sequences for small molecule design or screening.
211
211
  */
212
212
  interface Target {
213
213
  /**
@@ -225,6 +225,11 @@ export declare namespace DesignRetrieveResponse {
225
225
  * currently support ligand_ccd only; ligand_smiles is unsupported.
226
226
  */
227
227
  constraints?: Array<Target.PocketConstraintResponse | Target.ContactConstraintResponse>;
228
+ /**
229
+ * When true, pocket_residues are also sent as a forced Boltz2 pocket constraint
230
+ * while scoring candidate molecules. Defaults to false.
231
+ */
232
+ enable_pocket_conditioning?: boolean;
228
233
  /**
229
234
  * Binding pocket residues, keyed by chain ID. Each key is a chain ID (e.g. "A")
230
235
  * and the value is an array of 0-indexed residue indices that define the binding
@@ -242,6 +247,11 @@ export declare namespace DesignRetrieveResponse {
242
247
  * detection.
243
248
  */
244
249
  reference_ligands?: Array<string>;
250
+ /**
251
+ * Target is defined directly by protein sequences rather than a structure
252
+ * template.
253
+ */
254
+ type?: 'no_template';
245
255
  }
246
256
  namespace Target {
247
257
  interface Entity {
@@ -262,10 +272,10 @@ export declare namespace DesignRetrieveResponse {
262
272
  * Post-translational modifications. Optional; defaults to an empty list when
263
273
  * omitted.
264
274
  */
265
- modifications?: Array<Entity.CcdModificationResponse | Entity.SmilesModificationResponse>;
275
+ modifications?: Array<Entity.Modification>;
266
276
  }
267
277
  namespace Entity {
268
- interface CcdModificationResponse {
278
+ interface Modification {
269
279
  /**
270
280
  * 0-based index of the residue to modify
271
281
  */
@@ -277,17 +287,6 @@ export declare namespace DesignRetrieveResponse {
277
287
  */
278
288
  value: string;
279
289
  }
280
- interface SmilesModificationResponse {
281
- /**
282
- * 0-based index of the residue to modify
283
- */
284
- residue_index: number;
285
- type: 'smiles';
286
- /**
287
- * SMILES string for the modification
288
- */
289
- value: string;
290
- }
291
290
  }
292
291
  /**
293
292
  * Bond between two atoms. Atom-level ligand references currently support
@@ -1066,7 +1065,7 @@ export declare namespace DesignStartResponse {
1066
1065
  */
1067
1066
  num_molecules: number;
1068
1067
  /**
1069
- * Target protein with binding pocket for small molecule design or screening
1068
+ * Target protein sequences for small molecule design or screening.
1070
1069
  */
1071
1070
  target: Input.Target;
1072
1071
  /**
@@ -1091,7 +1090,7 @@ export declare namespace DesignStartResponse {
1091
1090
  }
1092
1091
  namespace Input {
1093
1092
  /**
1094
- * Target protein with binding pocket for small molecule design or screening
1093
+ * Target protein sequences for small molecule design or screening.
1095
1094
  */
1096
1095
  interface Target {
1097
1096
  /**
@@ -1109,6 +1108,11 @@ export declare namespace DesignStartResponse {
1109
1108
  * currently support ligand_ccd only; ligand_smiles is unsupported.
1110
1109
  */
1111
1110
  constraints?: Array<Target.PocketConstraintResponse | Target.ContactConstraintResponse>;
1111
+ /**
1112
+ * When true, pocket_residues are also sent as a forced Boltz2 pocket constraint
1113
+ * while scoring candidate molecules. Defaults to false.
1114
+ */
1115
+ enable_pocket_conditioning?: boolean;
1112
1116
  /**
1113
1117
  * Binding pocket residues, keyed by chain ID. Each key is a chain ID (e.g. "A")
1114
1118
  * and the value is an array of 0-indexed residue indices that define the binding
@@ -1126,6 +1130,11 @@ export declare namespace DesignStartResponse {
1126
1130
  * detection.
1127
1131
  */
1128
1132
  reference_ligands?: Array<string>;
1133
+ /**
1134
+ * Target is defined directly by protein sequences rather than a structure
1135
+ * template.
1136
+ */
1137
+ type?: 'no_template';
1129
1138
  }
1130
1139
  namespace Target {
1131
1140
  interface Entity {
@@ -1146,10 +1155,10 @@ export declare namespace DesignStartResponse {
1146
1155
  * Post-translational modifications. Optional; defaults to an empty list when
1147
1156
  * omitted.
1148
1157
  */
1149
- modifications?: Array<Entity.CcdModificationResponse | Entity.SmilesModificationResponse>;
1158
+ modifications?: Array<Entity.Modification>;
1150
1159
  }
1151
1160
  namespace Entity {
1152
- interface CcdModificationResponse {
1161
+ interface Modification {
1153
1162
  /**
1154
1163
  * 0-based index of the residue to modify
1155
1164
  */
@@ -1161,17 +1170,6 @@ export declare namespace DesignStartResponse {
1161
1170
  */
1162
1171
  value: string;
1163
1172
  }
1164
- interface SmilesModificationResponse {
1165
- /**
1166
- * 0-based index of the residue to modify
1167
- */
1168
- residue_index: number;
1169
- type: 'smiles';
1170
- /**
1171
- * SMILES string for the modification
1172
- */
1173
- value: string;
1174
- }
1175
1173
  }
1176
1174
  /**
1177
1175
  * Bond between two atoms. Atom-level ligand references currently support
@@ -1711,7 +1709,7 @@ export declare namespace DesignStopResponse {
1711
1709
  */
1712
1710
  num_molecules: number;
1713
1711
  /**
1714
- * Target protein with binding pocket for small molecule design or screening
1712
+ * Target protein sequences for small molecule design or screening.
1715
1713
  */
1716
1714
  target: Input.Target;
1717
1715
  /**
@@ -1736,7 +1734,7 @@ export declare namespace DesignStopResponse {
1736
1734
  }
1737
1735
  namespace Input {
1738
1736
  /**
1739
- * Target protein with binding pocket for small molecule design or screening
1737
+ * Target protein sequences for small molecule design or screening.
1740
1738
  */
1741
1739
  interface Target {
1742
1740
  /**
@@ -1754,6 +1752,11 @@ export declare namespace DesignStopResponse {
1754
1752
  * currently support ligand_ccd only; ligand_smiles is unsupported.
1755
1753
  */
1756
1754
  constraints?: Array<Target.PocketConstraintResponse | Target.ContactConstraintResponse>;
1755
+ /**
1756
+ * When true, pocket_residues are also sent as a forced Boltz2 pocket constraint
1757
+ * while scoring candidate molecules. Defaults to false.
1758
+ */
1759
+ enable_pocket_conditioning?: boolean;
1757
1760
  /**
1758
1761
  * Binding pocket residues, keyed by chain ID. Each key is a chain ID (e.g. "A")
1759
1762
  * and the value is an array of 0-indexed residue indices that define the binding
@@ -1771,6 +1774,11 @@ export declare namespace DesignStopResponse {
1771
1774
  * detection.
1772
1775
  */
1773
1776
  reference_ligands?: Array<string>;
1777
+ /**
1778
+ * Target is defined directly by protein sequences rather than a structure
1779
+ * template.
1780
+ */
1781
+ type?: 'no_template';
1774
1782
  }
1775
1783
  namespace Target {
1776
1784
  interface Entity {
@@ -1791,10 +1799,10 @@ export declare namespace DesignStopResponse {
1791
1799
  * Post-translational modifications. Optional; defaults to an empty list when
1792
1800
  * omitted.
1793
1801
  */
1794
- modifications?: Array<Entity.CcdModificationResponse | Entity.SmilesModificationResponse>;
1802
+ modifications?: Array<Entity.Modification>;
1795
1803
  }
1796
1804
  namespace Entity {
1797
- interface CcdModificationResponse {
1805
+ interface Modification {
1798
1806
  /**
1799
1807
  * 0-based index of the residue to modify
1800
1808
  */
@@ -1806,17 +1814,6 @@ export declare namespace DesignStopResponse {
1806
1814
  */
1807
1815
  value: string;
1808
1816
  }
1809
- interface SmilesModificationResponse {
1810
- /**
1811
- * 0-based index of the residue to modify
1812
- */
1813
- residue_index: number;
1814
- type: 'smiles';
1815
- /**
1816
- * SMILES string for the modification
1817
- */
1818
- value: string;
1819
- }
1820
1817
  }
1821
1818
  /**
1822
1819
  * Bond between two atoms. Atom-level ligand references currently support
@@ -2308,7 +2305,7 @@ export interface DesignEstimateCostParams {
2308
2305
  */
2309
2306
  num_molecules: number;
2310
2307
  /**
2311
- * Target protein with binding pocket for small molecule design or screening
2308
+ * Target protein sequences for small molecule design or screening.
2312
2309
  */
2313
2310
  target: DesignEstimateCostParams.Target;
2314
2311
  /**
@@ -2333,7 +2330,7 @@ export interface DesignEstimateCostParams {
2333
2330
  }
2334
2331
  export declare namespace DesignEstimateCostParams {
2335
2332
  /**
2336
- * Target protein with binding pocket for small molecule design or screening
2333
+ * Target protein sequences for small molecule design or screening.
2337
2334
  */
2338
2335
  interface Target {
2339
2336
  /**
@@ -2351,6 +2348,11 @@ export declare namespace DesignEstimateCostParams {
2351
2348
  * currently support ligand_ccd only; ligand_smiles is unsupported.
2352
2349
  */
2353
2350
  constraints?: Array<Target.PocketConstraint | Target.ContactConstraint>;
2351
+ /**
2352
+ * When true, pocket_residues are also sent as a forced Boltz2 pocket constraint
2353
+ * while scoring candidate molecules. Defaults to false.
2354
+ */
2355
+ enable_pocket_conditioning?: boolean;
2354
2356
  /**
2355
2357
  * Binding pocket residues, keyed by chain ID. Each key is a chain ID (e.g. "A")
2356
2358
  * and the value is an array of 0-indexed residue indices that define the binding
@@ -2368,6 +2370,11 @@ export declare namespace DesignEstimateCostParams {
2368
2370
  * detection.
2369
2371
  */
2370
2372
  reference_ligands?: Array<string>;
2373
+ /**
2374
+ * Target is defined directly by protein sequences rather than a structure
2375
+ * template.
2376
+ */
2377
+ type?: 'no_template';
2371
2378
  }
2372
2379
  namespace Target {
2373
2380
  interface Entity {
@@ -2388,10 +2395,10 @@ export declare namespace DesignEstimateCostParams {
2388
2395
  * Post-translational modifications. Optional; defaults to an empty list when
2389
2396
  * omitted.
2390
2397
  */
2391
- modifications?: Array<Entity.CcdModification | Entity.SmilesModification>;
2398
+ modifications?: Array<Entity.Modification>;
2392
2399
  }
2393
2400
  namespace Entity {
2394
- interface CcdModification {
2401
+ interface Modification {
2395
2402
  /**
2396
2403
  * 0-based index of the residue to modify
2397
2404
  */
@@ -2403,17 +2410,6 @@ export declare namespace DesignEstimateCostParams {
2403
2410
  */
2404
2411
  value: string;
2405
2412
  }
2406
- interface SmilesModification {
2407
- /**
2408
- * 0-based index of the residue to modify
2409
- */
2410
- residue_index: number;
2411
- type: 'smiles';
2412
- /**
2413
- * SMILES string for the modification
2414
- */
2415
- value: string;
2416
- }
2417
2413
  }
2418
2414
  /**
2419
2415
  * Bond between two atoms. Atom-level ligand references currently support
@@ -2882,7 +2878,7 @@ export interface DesignStartParams {
2882
2878
  */
2883
2879
  num_molecules: number;
2884
2880
  /**
2885
- * Target protein with binding pocket for small molecule design or screening
2881
+ * Target protein sequences for small molecule design or screening.
2886
2882
  */
2887
2883
  target: DesignStartParams.Target;
2888
2884
  /**
@@ -2907,7 +2903,7 @@ export interface DesignStartParams {
2907
2903
  }
2908
2904
  export declare namespace DesignStartParams {
2909
2905
  /**
2910
- * Target protein with binding pocket for small molecule design or screening
2906
+ * Target protein sequences for small molecule design or screening.
2911
2907
  */
2912
2908
  interface Target {
2913
2909
  /**
@@ -2925,6 +2921,11 @@ export declare namespace DesignStartParams {
2925
2921
  * currently support ligand_ccd only; ligand_smiles is unsupported.
2926
2922
  */
2927
2923
  constraints?: Array<Target.PocketConstraint | Target.ContactConstraint>;
2924
+ /**
2925
+ * When true, pocket_residues are also sent as a forced Boltz2 pocket constraint
2926
+ * while scoring candidate molecules. Defaults to false.
2927
+ */
2928
+ enable_pocket_conditioning?: boolean;
2928
2929
  /**
2929
2930
  * Binding pocket residues, keyed by chain ID. Each key is a chain ID (e.g. "A")
2930
2931
  * and the value is an array of 0-indexed residue indices that define the binding
@@ -2942,6 +2943,11 @@ export declare namespace DesignStartParams {
2942
2943
  * detection.
2943
2944
  */
2944
2945
  reference_ligands?: Array<string>;
2946
+ /**
2947
+ * Target is defined directly by protein sequences rather than a structure
2948
+ * template.
2949
+ */
2950
+ type?: 'no_template';
2945
2951
  }
2946
2952
  namespace Target {
2947
2953
  interface Entity {
@@ -2962,10 +2968,10 @@ export declare namespace DesignStartParams {
2962
2968
  * Post-translational modifications. Optional; defaults to an empty list when
2963
2969
  * omitted.
2964
2970
  */
2965
- modifications?: Array<Entity.CcdModification | Entity.SmilesModification>;
2971
+ modifications?: Array<Entity.Modification>;
2966
2972
  }
2967
2973
  namespace Entity {
2968
- interface CcdModification {
2974
+ interface Modification {
2969
2975
  /**
2970
2976
  * 0-based index of the residue to modify
2971
2977
  */
@@ -2977,17 +2983,6 @@ export declare namespace DesignStartParams {
2977
2983
  */
2978
2984
  value: string;
2979
2985
  }
2980
- interface SmilesModification {
2981
- /**
2982
- * 0-based index of the residue to modify
2983
- */
2984
- residue_index: number;
2985
- type: 'smiles';
2986
- /**
2987
- * SMILES string for the modification
2988
- */
2989
- value: string;
2990
- }
2991
2986
  }
2992
2987
  /**
2993
2988
  * Bond between two atoms. Atom-level ligand references currently support