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.
- package/CHANGELOG.md +16 -0
- package/package.json +1 -1
- package/resources/predictions/structure-and-binding.d.mts +44 -156
- package/resources/predictions/structure-and-binding.d.mts.map +1 -1
- package/resources/predictions/structure-and-binding.d.ts +44 -156
- package/resources/predictions/structure-and-binding.d.ts.map +1 -1
- package/resources/protein/design.d.mts +76 -494
- package/resources/protein/design.d.mts.map +1 -1
- package/resources/protein/design.d.ts +76 -494
- package/resources/protein/design.d.ts.map +1 -1
- package/resources/protein/library-screen.d.mts +48 -312
- package/resources/protein/library-screen.d.mts.map +1 -1
- package/resources/protein/library-screen.d.ts +48 -312
- package/resources/protein/library-screen.d.ts.map +1 -1
- package/resources/small-molecule/design.d.mts +70 -75
- package/resources/small-molecule/design.d.mts.map +1 -1
- package/resources/small-molecule/design.d.ts +70 -75
- package/resources/small-molecule/design.d.ts.map +1 -1
- package/resources/small-molecule/library-screen.d.mts +70 -75
- package/resources/small-molecule/library-screen.d.mts.map +1 -1
- package/resources/small-molecule/library-screen.d.ts +70 -75
- package/resources/small-molecule/library-screen.d.ts.map +1 -1
- package/src/resources/predictions/structure-and-binding.ts +48 -204
- package/src/resources/protein/design.ts +76 -656
- package/src/resources/protein/library-screen.ts +48 -402
- package/src/resources/small-molecule/design.ts +80 -90
- package/src/resources/small-molecule/library-screen.ts +80 -90
- 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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1
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+
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;gBACH,aAAa,EAAE,MAAM,CAAC;gBAEtB,IAAI,EAAE,iBAAiB,CAAC;aACzB;YAED;;;eAGG;YACH,UAAiB,kBAAkB;gBACjC;;;mBAGG;gBACH,SAAS,EAAE,MAAM,CAAC;gBAElB;;mBAEG;gBACH,QAAQ,EAAE,MAAM,CAAC;gBAEjB,IAAI,EAAE,gBAAgB,CAAC;aACxB;YAED,UAAiB,mBAAmB;gBAClC;;mBAEG;gBACH,QAAQ,EAAE,MAAM,CAAC;gBAEjB;;mBAEG;gBACH,aAAa,EAAE,MAAM,CAAC;gBAEtB,IAAI,EAAE,iBAAiB,CAAC;aACzB;YAED;;;eAGG;YACH,UAAiB,kBAAkB;gBACjC;;;mBAGG;gBACH,SAAS,EAAE,MAAM,CAAC;gBAElB;;mBAEG;gBACH,QAAQ,EAAE,MAAM,CAAC;gBAEjB,IAAI,EAAE,gBAAgB,CAAC;aACxB;SACF;KACF;IAED;;;OAGG;IACH,UAAiB,eAAe;QAC9B;;;;;;;;WAQG;QACH,iCAAiC,CAAC,EAAE,aAAa,GAAG,OAAO,GAAG,YAAY,GAAG,UAAU,CAAC;QAExF;;WAEG;QACH,cAAc,CAAC,EAAE,KAAK,CAClB,eAAe,CAAC,cAAc,GAC9B,eAAe,CAAC,qBAAqB,GACrC,eAAe,CAAC,kBAAkB,GAClC,eAAe,CAAC,mBAAmB,GACnC,eAAe,CAAC,iBAAiB,CACpC,CAAC;KACH;IAED,UAAiB,eAAe,CAAC;QAC/B;;;;WAIG;QACH,UAAiB,cAAc;YAC7B;;eAEG;YACH,OAAO,EAAE,MAAM,CAAC;YAEhB;;eAEG;YACH,OAAO,EAAE,MAAM,CAAC;YAEhB;;eAEG;YACH,QAAQ,EAAE,MAAM,CAAC;YAEjB;;eAEG;YACH,MAAM,EAAE,MAAM,CAAC;YAEf,IAAI,EAAE,iBAAiB,CAAC;YAExB;;;eAGG;YACH,sBAAsB,CAAC,EAAE,OAAO,CAAC;SAClC;QAED;;;;WAIG;QACH,UAAiB,qBAAqB;YACpC,IAAI,EAAE,yBAAyB,CAAC;YAEhC;;eAEG;YACH,aAAa,CAAC,EAAE,qBAAqB,CAAC,YAAY,CAAC;YAEnD;;eAEG;YACH,QAAQ,CAAC,EAAE,qBAAqB,CAAC,OAAO,CAAC;YAEzC;;eAEG;YACH,MAAM,CAAC,EAAE,qBAAqB,CAAC,KAAK,CAAC;YAErC;;eAEG;YACH,kBAAkB,CAAC,EAAE,qBAAqB,CAAC,gBAAgB,CAAC;YAE5D;;eAEG;YACH,eAAe,CAAC,EAAE,qBAAqB,CAAC,aAAa,CAAC;YAEtD;;eAEG;YACH,YAAY,CAAC,EAAE,qBAAqB,CAAC,UAAU,CAAC;YAEhD;;eAEG;YACH,eAAe,CAAC,EAAE,qBAAqB,CAAC,cAAc,CAAC;YAEvD;;eAEG;YACH,SAAS,CAAC,EAAE,qBAAqB,CAAC,QAAQ,CAAC;YAE3C;;eAEG;YACH,mBAAmB,CAAC,EAAE,qBAAqB,CAAC,iBAAiB,CAAC;YAE9D;;eAEG;YACH,IAAI,CAAC,EAAE,qBAAqB,CAAC,IAAI,CAAC;SACnC;QAED,UAAiB,qBAAqB,CAAC;YACrC;;eAEG;YACH,UAAiB,YAAY;gBAC3B;;mBAEG;gBACH,GAAG,CAAC,EAAE,MAAM,CAAC;gBAEb;;mBAEG;gBACH,GAAG,CAAC,EAAE,MAAM,CAAC;aACd;YAED;;eAEG;YACH,UAAiB,OAAO;gBACtB;;mBAEG;gBACH,GAAG,CAAC,EAAE,MAAM,CAAC;gBAEb;;mBAEG;gBACH,GAAG,CAAC,EAAE,MAAM,CAAC;aACd;YAED;;eAEG;YACH,UAAiB,KAAK;gBACpB;;mBAEG;gBACH,GAAG,CAAC,EAAE,MAAM,CAAC;gBAEb;;mBAEG;gBACH,GAAG,CAAC,EAAE,MAAM,CAAC;aACd;YAED;;eAEG;YACH,UAAiB,gBAAgB;gBAC/B;;mBAEG;gBACH,GAAG,CAAC,EAAE,MAAM,CAAC;gBAEb;;mBAEG;gBACH,GAAG,CAAC,EAAE,MAAM,CAAC;aACd;YAED;;eAEG;YACH,UAAiB,aAAa;gBAC5B;;mBAEG;gBACH,GAAG,CAAC,EAAE,MAAM,CAAC;gBAEb;;mBAEG;gBACH,GAAG,CAAC,EAAE,MAAM,CAAC;aACd;YAED;;eAEG;YACH,UAAiB,UAAU;gBACzB;;mBAEG;gBACH,GAAG,CAAC,EAAE,MAAM,CAAC;gBAEb;;mBAEG;gBACH,GAAG,CAAC,EAAE,MAAM,CAAC;aACd;YAED;;eAEG;YACH,UAAiB,cAAc;gBAC7B;;mBAEG;gBACH,GAAG,CAAC,EAAE,MAAM,CAAC;gBAEb;;mBAEG;gBACH,GAAG,CAAC,EAAE,MAAM,CAAC;aACd;YAED;;eAEG;YACH,UAAiB,QAAQ;gBACvB;;mBAEG;gBACH,GAAG,CAAC,EAAE,MAAM,CAAC;gBAEb;;mBAEG;gBACH,GAAG,CAAC,EAAE,MAAM,CAAC;aACd;YAED;;eAEG;YACH,UAAiB,iBAAiB;gBAChC;;mBAEG;gBACH,GAAG,CAAC,EAAE,MAAM,CAAC;gBAEb;;mBAEG;gBACH,GAAG,CAAC,EAAE,MAAM,CAAC;aACd;YAED;;eAEG;YACH,UAAiB,IAAI;gBACnB;;mBAEG;gBACH,GAAG,CAAC,EAAE,MAAM,CAAC;gBAEb;;mBAEG;gBACH,GAAG,CAAC,EAAE,MAAM,CAAC;aACd;SACF;QAED;;;WAGG;QACH,UAAiB,kBAAkB;YACjC;;eAEG;YACH,QAAQ,EAAE,KAAK,CAAC,MAAM,CAAC,CAAC;YAExB,IAAI,EAAE,sBAAsB,CAAC;SAC9B;QAED;;WAEG;QACH,UAAiB,mBAAmB;YAClC;;;eAGG;YACH,OAAO,EACH,OAAO,GACP,SAAS,GACT,SAAS,GACT,SAAS,GACT,OAAO,GACP,QAAQ,GACR,YAAY,GACZ,eAAe,GACf,cAAc,GACd,qBAAqB,GACrB,aAAa,GACb,cAAc,GACd,mBAAmB,GACnB,KAAK,CAAC;YAEV,IAAI,EAAE,uBAAuB,CAAC;SAC/B;QAED;;WAEG;QACH,UAAiB,iBAAiB;YAChC;;;eAGG;YACH,QAAQ,EAAE,KAAK,CAAC,MAAM,CAAC,CAAC;YAExB,IAAI,EAAE,qBAAqB,CAAC;SAC7B;KACF;CACF;AAED,MAAM,CAAC,OAAO,WAAW,MAAM,CAAC;IAC9B,OAAO,EACL,KAAK,sBAAsB,IAAI,sBAAsB,EACrD,KAAK,kBAAkB,IAAI,kBAAkB,EAC7C,KAAK,wBAAwB,IAAI,wBAAwB,EACzD,KAAK,0BAA0B,IAAI,0BAA0B,EAC7D,KAAK,yBAAyB,IAAI,yBAAyB,EAC3D,KAAK,mBAAmB,IAAI,mBAAmB,EAC/C,KAAK,kBAAkB,IAAI,kBAAkB,EAC7C,KAAK,6BAA6B,IAAI,6BAA6B,EACnE,KAAK,oCAAoC,IAAI,oCAAoC,EACjF,KAAK,oBAAoB,IAAI,oBAAoB,EACjD,KAAK,gBAAgB,IAAI,gBAAgB,EACzC,KAAK,wBAAwB,IAAI,wBAAwB,EACzD,KAAK,uBAAuB,IAAI,uBAAuB,EACvD,KAAK,iBAAiB,IAAI,iBAAiB,GAC5C,CAAC;CACH"}
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interface Input {
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molecules: Input.Molecules;
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/**
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* Target protein
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* Target protein sequences for small molecule design or screening.
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*/
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target: Input.Target;
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/**
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url_expires_at: string;
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}
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/**
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* Target protein
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* Target protein sequences for small molecule design or screening.
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*/
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interface Target {
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/**
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* currently support ligand_ccd only; ligand_smiles is unsupported.
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*/
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constraints?: Array<Target.PocketConstraintResponse | Target.ContactConstraintResponse>;
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+
/**
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* When true, pocket_residues are also sent as a forced Boltz2 pocket constraint
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* while scoring candidate molecules. Defaults to false.
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*/
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enable_pocket_conditioning?: boolean;
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/**
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* Binding pocket residues, keyed by chain ID. Each key is a chain ID (e.g. "A")
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* and the value is an array of 0-indexed residue indices that define the binding
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@@ -232,6 +237,11 @@ export declare namespace LibraryScreenRetrieveResponse {
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* detection.
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*/
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reference_ligands?: Array<string>;
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+
/**
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* Target is defined directly by protein sequences rather than a structure
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* template.
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*/
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type?: 'no_template';
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}
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namespace Target {
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interface Entity {
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@@ -252,10 +262,10 @@ export declare namespace LibraryScreenRetrieveResponse {
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* Post-translational modifications. Optional; defaults to an empty list when
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* omitted.
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*/
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-
modifications?: Array<Entity.
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modifications?: Array<Entity.Modification>;
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}
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namespace Entity {
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-
interface
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+
interface Modification {
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/**
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* 0-based index of the residue to modify
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*/
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@@ -267,17 +277,6 @@ export declare namespace LibraryScreenRetrieveResponse {
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*/
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value: string;
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}
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-
interface SmilesModificationResponse {
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/**
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* 0-based index of the residue to modify
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-
*/
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-
residue_index: number;
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-
type: 'smiles';
|
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|
-
/**
|
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|
-
* SMILES string for the modification
|
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|
-
*/
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-
value: string;
|
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|
-
}
|
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|
}
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/**
|
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* Bond between two atoms. Atom-level ligand references currently support
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@@ -1093,7 +1092,7 @@ export declare namespace LibraryScreenStartResponse {
|
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1093
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|
interface Input {
|
|
1094
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|
molecules: Input.Molecules;
|
|
1095
1094
|
/**
|
|
1096
|
-
* Target protein
|
|
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 {
|
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|
1114
1113
|
url_expires_at: string;
|
|
1115
1114
|
}
|
|
1116
1115
|
/**
|
|
1117
|
-
* Target protein
|
|
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.
|
|
1181
|
+
modifications?: Array<Entity.Modification>;
|
|
1173
1182
|
}
|
|
1174
1183
|
namespace Entity {
|
|
1175
|
-
interface
|
|
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
|
|
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
|
|
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.
|
|
1836
|
+
modifications?: Array<Entity.Modification>;
|
|
1829
1837
|
}
|
|
1830
1838
|
namespace Entity {
|
|
1831
|
-
interface
|
|
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
|
|
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
|
|
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.
|
|
2457
|
+
modifications?: Array<Entity.Modification>;
|
|
2451
2458
|
}
|
|
2452
2459
|
namespace Entity {
|
|
2453
|
-
interface
|
|
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
|
|
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
|
|
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.
|
|
3037
|
+
modifications?: Array<Entity.Modification>;
|
|
3032
3038
|
}
|
|
3033
3039
|
namespace Entity {
|
|
3034
|
-
interface
|
|
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
|