boltz-api 0.42.0 → 0.43.0
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.
- package/CHANGELOG.md +8 -0
- package/package.json +1 -1
- package/resources/predictions/structure-and-binding.d.mts +12 -24
- package/resources/predictions/structure-and-binding.d.mts.map +1 -1
- package/resources/predictions/structure-and-binding.d.ts +12 -24
- package/resources/predictions/structure-and-binding.d.ts.map +1 -1
- package/resources/small-molecule/design.d.mts +0 -80
- package/resources/small-molecule/design.d.mts.map +1 -1
- package/resources/small-molecule/design.d.ts +0 -80
- package/resources/small-molecule/design.d.ts.map +1 -1
- package/resources/small-molecule/library-screen.d.mts +0 -80
- package/resources/small-molecule/library-screen.d.mts.map +1 -1
- package/resources/small-molecule/library-screen.d.ts +0 -80
- package/resources/small-molecule/library-screen.d.ts.map +1 -1
- package/src/resources/predictions/structure-and-binding.ts +12 -28
- package/src/resources/small-molecule/design.ts +0 -100
- package/src/resources/small-molecule/library-screen.ts +0 -100
- package/src/version.ts +1 -1
- package/version.d.mts +1 -1
- package/version.d.ts +1 -1
- package/version.js +1 -1
- package/version.mjs +1 -1
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@@ -772,14 +772,10 @@ export namespace StructureAndBindingRetrieveResponse {
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772
772
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template_structure: Template.TemplateStructure;
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773
773
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774
774
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/**
|
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775
|
-
* Force the template
|
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775
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+
* Force the template reference potential with this distance threshold in
|
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776
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+
* angstroms. Omit to use the template without force.
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776
777
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*/
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777
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-
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778
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-
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779
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-
/**
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780
|
-
* Distance threshold in angstroms used when force is true.
|
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781
|
-
*/
|
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782
|
-
threshold?: number;
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778
|
+
force_threshold_angstroms?: number;
|
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783
779
|
}
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784
780
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785
781
|
export namespace Template {
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@@ -1779,14 +1775,10 @@ export namespace StructureAndBindingStartResponse {
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1779
1775
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template_structure: Template.TemplateStructure;
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1780
1776
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1781
1777
|
/**
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1782
|
-
* Force the template
|
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1783
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-
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1784
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-
force?: boolean;
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1785
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-
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1786
|
-
/**
|
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1787
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-
* Distance threshold in angstroms used when force is true.
|
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1778
|
+
* Force the template reference potential with this distance threshold in
|
|
1779
|
+
* angstroms. Omit to use the template without force.
|
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1788
1780
|
*/
|
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1789
|
-
|
|
1781
|
+
force_threshold_angstroms?: number;
|
|
1790
1782
|
}
|
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1791
1783
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1792
1784
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export namespace Template {
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@@ -2602,14 +2594,10 @@ export namespace StructureAndBindingEstimateCostParams {
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2602
2594
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template_structure: Template.URLSource | Template.TemplateStructureBase64Source;
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2603
2595
|
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2604
2596
|
/**
|
|
2605
|
-
* Force the template
|
|
2597
|
+
* Force the template reference potential with this distance threshold in
|
|
2598
|
+
* angstroms. Omit to use the template without force.
|
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2606
2599
|
*/
|
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2607
|
-
|
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2608
|
-
|
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2609
|
-
/**
|
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2610
|
-
* Distance threshold in angstroms used when force is true.
|
|
2611
|
-
*/
|
|
2612
|
-
threshold?: number;
|
|
2600
|
+
force_threshold_angstroms?: number;
|
|
2613
2601
|
}
|
|
2614
2602
|
|
|
2615
2603
|
export namespace Template {
|
|
@@ -3231,14 +3219,10 @@ export namespace StructureAndBindingStartParams {
|
|
|
3231
3219
|
template_structure: Template.URLSource | Template.TemplateStructureBase64Source;
|
|
3232
3220
|
|
|
3233
3221
|
/**
|
|
3234
|
-
* Force the template
|
|
3235
|
-
|
|
3236
|
-
force?: boolean;
|
|
3237
|
-
|
|
3238
|
-
/**
|
|
3239
|
-
* Distance threshold in angstroms used when force is true.
|
|
3222
|
+
* Force the template reference potential with this distance threshold in
|
|
3223
|
+
* angstroms. Omit to use the template without force.
|
|
3240
3224
|
*/
|
|
3241
|
-
|
|
3225
|
+
force_threshold_angstroms?: number;
|
|
3242
3226
|
}
|
|
3243
3227
|
|
|
3244
3228
|
export namespace Template {
|
|
@@ -310,13 +310,6 @@ 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
|
-
|
|
320
313
|
/**
|
|
321
314
|
* Reference ligands as SMILES strings that help the model identify the binding
|
|
322
315
|
* pocket. When omitted, a set of drug-like default ligands is used for pocket
|
|
@@ -608,19 +601,6 @@ export namespace DesignRetrieveResponse {
|
|
|
608
601
|
type: 'ligand_contact';
|
|
609
602
|
}
|
|
610
603
|
}
|
|
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
|
-
}
|
|
624
604
|
}
|
|
625
605
|
|
|
626
606
|
/**
|
|
@@ -1420,13 +1400,6 @@ export namespace DesignStartResponse {
|
|
|
1420
1400
|
*/
|
|
1421
1401
|
pocket_residues?: { [key: string]: Array<number> };
|
|
1422
1402
|
|
|
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
|
-
|
|
1430
1403
|
/**
|
|
1431
1404
|
* Reference ligands as SMILES strings that help the model identify the binding
|
|
1432
1405
|
* pocket. When omitted, a set of drug-like default ligands is used for pocket
|
|
@@ -1718,19 +1691,6 @@ export namespace DesignStartResponse {
|
|
|
1718
1691
|
type: 'ligand_contact';
|
|
1719
1692
|
}
|
|
1720
1693
|
}
|
|
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
|
-
}
|
|
1734
1694
|
}
|
|
1735
1695
|
|
|
1736
1696
|
/**
|
|
@@ -2230,13 +2190,6 @@ export namespace DesignStopResponse {
|
|
|
2230
2190
|
*/
|
|
2231
2191
|
pocket_residues?: { [key: string]: Array<number> };
|
|
2232
2192
|
|
|
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
|
-
|
|
2240
2193
|
/**
|
|
2241
2194
|
* Reference ligands as SMILES strings that help the model identify the binding
|
|
2242
2195
|
* pocket. When omitted, a set of drug-like default ligands is used for pocket
|
|
@@ -2528,19 +2481,6 @@ export namespace DesignStopResponse {
|
|
|
2528
2481
|
type: 'ligand_contact';
|
|
2529
2482
|
}
|
|
2530
2483
|
}
|
|
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
|
-
}
|
|
2544
2484
|
}
|
|
2545
2485
|
|
|
2546
2486
|
/**
|
|
@@ -2976,13 +2916,6 @@ export namespace DesignEstimateCostParams {
|
|
|
2976
2916
|
*/
|
|
2977
2917
|
pocket_residues?: { [key: string]: Array<number> };
|
|
2978
2918
|
|
|
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
|
-
|
|
2986
2919
|
/**
|
|
2987
2920
|
* Reference ligands as SMILES strings that help the model identify the binding
|
|
2988
2921
|
* pocket. When omitted, a set of drug-like default ligands is used for pocket
|
|
@@ -3270,19 +3203,6 @@ export namespace DesignEstimateCostParams {
|
|
|
3270
3203
|
type: 'ligand_contact';
|
|
3271
3204
|
}
|
|
3272
3205
|
}
|
|
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
|
-
}
|
|
3286
3206
|
}
|
|
3287
3207
|
|
|
3288
3208
|
/**
|
|
@@ -3691,13 +3611,6 @@ export namespace DesignStartParams {
|
|
|
3691
3611
|
*/
|
|
3692
3612
|
pocket_residues?: { [key: string]: Array<number> };
|
|
3693
3613
|
|
|
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
|
-
|
|
3701
3614
|
/**
|
|
3702
3615
|
* Reference ligands as SMILES strings that help the model identify the binding
|
|
3703
3616
|
* pocket. When omitted, a set of drug-like default ligands is used for pocket
|
|
@@ -3985,19 +3898,6 @@ export namespace DesignStartParams {
|
|
|
3985
3898
|
type: 'ligand_contact';
|
|
3986
3899
|
}
|
|
3987
3900
|
}
|
|
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
|
-
}
|
|
4001
3901
|
}
|
|
4002
3902
|
|
|
4003
3903
|
/**
|
|
@@ -300,13 +300,6 @@ 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
|
-
|
|
310
303
|
/**
|
|
311
304
|
* Reference ligands as SMILES strings that help the model identify the binding
|
|
312
305
|
* pocket. When omitted, a set of drug-like default ligands is used for pocket
|
|
@@ -598,19 +591,6 @@ export namespace LibraryScreenRetrieveResponse {
|
|
|
598
591
|
type: 'ligand_contact';
|
|
599
592
|
}
|
|
600
593
|
}
|
|
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
|
-
}
|
|
614
594
|
}
|
|
615
595
|
|
|
616
596
|
/**
|
|
@@ -1451,13 +1431,6 @@ export namespace LibraryScreenStartResponse {
|
|
|
1451
1431
|
*/
|
|
1452
1432
|
pocket_residues?: { [key: string]: Array<number> };
|
|
1453
1433
|
|
|
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
|
-
|
|
1461
1434
|
/**
|
|
1462
1435
|
* Reference ligands as SMILES strings that help the model identify the binding
|
|
1463
1436
|
* pocket. When omitted, a set of drug-like default ligands is used for pocket
|
|
@@ -1749,19 +1722,6 @@ export namespace LibraryScreenStartResponse {
|
|
|
1749
1722
|
type: 'ligand_contact';
|
|
1750
1723
|
}
|
|
1751
1724
|
}
|
|
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
|
-
}
|
|
1765
1725
|
}
|
|
1766
1726
|
|
|
1767
1727
|
/**
|
|
@@ -2275,13 +2235,6 @@ export namespace LibraryScreenStopResponse {
|
|
|
2275
2235
|
*/
|
|
2276
2236
|
pocket_residues?: { [key: string]: Array<number> };
|
|
2277
2237
|
|
|
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
|
-
|
|
2285
2238
|
/**
|
|
2286
2239
|
* Reference ligands as SMILES strings that help the model identify the binding
|
|
2287
2240
|
* pocket. When omitted, a set of drug-like default ligands is used for pocket
|
|
@@ -2573,19 +2526,6 @@ export namespace LibraryScreenStopResponse {
|
|
|
2573
2526
|
type: 'ligand_contact';
|
|
2574
2527
|
}
|
|
2575
2528
|
}
|
|
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
|
-
}
|
|
2589
2529
|
}
|
|
2590
2530
|
|
|
2591
2531
|
/**
|
|
@@ -3051,13 +2991,6 @@ export namespace LibraryScreenEstimateCostParams {
|
|
|
3051
2991
|
*/
|
|
3052
2992
|
pocket_residues?: { [key: string]: Array<number> };
|
|
3053
2993
|
|
|
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
|
-
|
|
3061
2994
|
/**
|
|
3062
2995
|
* Reference ligands as SMILES strings that help the model identify the binding
|
|
3063
2996
|
* pocket. When omitted, a set of drug-like default ligands is used for pocket
|
|
@@ -3345,19 +3278,6 @@ export namespace LibraryScreenEstimateCostParams {
|
|
|
3345
3278
|
type: 'ligand_contact';
|
|
3346
3279
|
}
|
|
3347
3280
|
}
|
|
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
|
-
}
|
|
3361
3281
|
}
|
|
3362
3282
|
|
|
3363
3283
|
/**
|
|
@@ -3774,13 +3694,6 @@ export namespace LibraryScreenStartParams {
|
|
|
3774
3694
|
*/
|
|
3775
3695
|
pocket_residues?: { [key: string]: Array<number> };
|
|
3776
3696
|
|
|
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
|
-
|
|
3784
3697
|
/**
|
|
3785
3698
|
* Reference ligands as SMILES strings that help the model identify the binding
|
|
3786
3699
|
* pocket. When omitted, a set of drug-like default ligands is used for pocket
|
|
@@ -4068,19 +3981,6 @@ export namespace LibraryScreenStartParams {
|
|
|
4068
3981
|
type: 'ligand_contact';
|
|
4069
3982
|
}
|
|
4070
3983
|
}
|
|
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
|
-
}
|
|
4084
3984
|
}
|
|
4085
3985
|
|
|
4086
3986
|
/**
|
package/src/version.ts
CHANGED
|
@@ -1 +1 @@
|
|
|
1
|
-
export const VERSION = '0.
|
|
1
|
+
export const VERSION = '0.43.0'; // x-release-please-version
|
package/version.d.mts
CHANGED
|
@@ -1,2 +1,2 @@
|
|
|
1
|
-
export declare const VERSION = "0.
|
|
1
|
+
export declare const VERSION = "0.43.0";
|
|
2
2
|
//# sourceMappingURL=version.d.mts.map
|
package/version.d.ts
CHANGED
|
@@ -1,2 +1,2 @@
|
|
|
1
|
-
export declare const VERSION = "0.
|
|
1
|
+
export declare const VERSION = "0.43.0";
|
|
2
2
|
//# sourceMappingURL=version.d.ts.map
|
package/version.js
CHANGED
package/version.mjs
CHANGED
|
@@ -1,2 +1,2 @@
|
|
|
1
|
-
export const VERSION = '0.
|
|
1
|
+
export const VERSION = '0.43.0'; // x-release-please-version
|
|
2
2
|
//# sourceMappingURL=version.mjs.map
|