boltz-api 0.35.2 → 0.36.0

package/src/resources/small-molecule/library-screen.ts

@@ -244,7 +244,7 @@ export namespace LibraryScreenRetrieveResponse {
     molecules: Input.Molecules;
 
     /**
-     * Target protein with binding pocket for small molecule design or screening
+     * Target protein sequences for small molecule design or screening.
      */
     target: Input.Target;
 
@@ -269,7 +269,7 @@ export namespace LibraryScreenRetrieveResponse {
     }
 
     /**
-     * Target protein with binding pocket for small molecule design or screening
+     * Target protein sequences for small molecule design or screening.
      */
     export interface Target {
       /**
@@ -290,6 +290,12 @@ export namespace LibraryScreenRetrieveResponse {
        */
       constraints?: Array<Target.PocketConstraintResponse | Target.ContactConstraintResponse>;
 
+      /**
+       * When true, pocket_residues are also sent as a forced Boltz2 pocket constraint
+       * while scoring candidate molecules. Defaults to false.
+       */
+      enable_pocket_conditioning?: boolean;
+
       /**
        * Binding pocket residues, keyed by chain ID. Each key is a chain ID (e.g. "A")
        * and the value is an array of 0-indexed residue indices that define the binding
@@ -306,6 +312,12 @@ export namespace LibraryScreenRetrieveResponse {
        * detection.
        */
       reference_ligands?: Array<string>;
+
+      /**
+       * Target is defined directly by protein sequences rather than a structure
+       * template.
+       */
+      type?: 'no_template';
     }
 
     export namespace Target {
@@ -331,11 +343,11 @@ export namespace LibraryScreenRetrieveResponse {
          * Post-translational modifications. Optional; defaults to an empty list when
          * omitted.
          */
-        modifications?: Array<Entity.CcdModificationResponse | Entity.SmilesModificationResponse>;
+        modifications?: Array<Entity.Modification>;
       }
 
       export namespace Entity {
-        export interface CcdModificationResponse {
+        export interface Modification {
           /**
            * 0-based index of the residue to modify
            */
@@ -349,20 +361,6 @@ export namespace LibraryScreenRetrieveResponse {
            */
           value: string;
         }
-
-        export interface SmilesModificationResponse {
-          /**
-           * 0-based index of the residue to modify
-           */
-          residue_index: number;
-
-          type: 'smiles';
-
-          /**
-           * SMILES string for the modification
-           */
-          value: string;
-        }
       }
 
       /**
@@ -1375,7 +1373,7 @@ export namespace LibraryScreenStartResponse {
     molecules: Input.Molecules;
 
     /**
-     * Target protein with binding pocket for small molecule design or screening
+     * Target protein sequences for small molecule design or screening.
      */
     target: Input.Target;
 
@@ -1400,7 +1398,7 @@ export namespace LibraryScreenStartResponse {
     }
 
     /**
-     * Target protein with binding pocket for small molecule design or screening
+     * Target protein sequences for small molecule design or screening.
      */
     export interface Target {
       /**
@@ -1421,6 +1419,12 @@ export namespace LibraryScreenStartResponse {
        */
       constraints?: Array<Target.PocketConstraintResponse | Target.ContactConstraintResponse>;
 
+      /**
+       * When true, pocket_residues are also sent as a forced Boltz2 pocket constraint
+       * while scoring candidate molecules. Defaults to false.
+       */
+      enable_pocket_conditioning?: boolean;
+
       /**
        * Binding pocket residues, keyed by chain ID. Each key is a chain ID (e.g. "A")
        * and the value is an array of 0-indexed residue indices that define the binding
@@ -1437,6 +1441,12 @@ export namespace LibraryScreenStartResponse {
        * detection.
        */
       reference_ligands?: Array<string>;
+
+      /**
+       * Target is defined directly by protein sequences rather than a structure
+       * template.
+       */
+      type?: 'no_template';
     }
 
     export namespace Target {
@@ -1462,11 +1472,11 @@ export namespace LibraryScreenStartResponse {
          * Post-translational modifications. Optional; defaults to an empty list when
          * omitted.
          */
-        modifications?: Array<Entity.CcdModificationResponse | Entity.SmilesModificationResponse>;
+        modifications?: Array<Entity.Modification>;
       }
 
       export namespace Entity {
-        export interface CcdModificationResponse {
+        export interface Modification {
           /**
            * 0-based index of the residue to modify
            */
@@ -1480,20 +1490,6 @@ export namespace LibraryScreenStartResponse {
            */
           value: string;
         }
-
-        export interface SmilesModificationResponse {
-          /**
-           * 0-based index of the residue to modify
-           */
-          residue_index: number;
-
-          type: 'smiles';
-
-          /**
-           * SMILES string for the modification
-           */
-          value: string;
-        }
       }
 
       /**
@@ -2180,7 +2176,7 @@ export namespace LibraryScreenStopResponse {
     molecules: Input.Molecules;
 
     /**
-     * Target protein with binding pocket for small molecule design or screening
+     * Target protein sequences for small molecule design or screening.
      */
     target: Input.Target;
 
@@ -2205,7 +2201,7 @@ export namespace LibraryScreenStopResponse {
     }
 
     /**
-     * Target protein with binding pocket for small molecule design or screening
+     * Target protein sequences for small molecule design or screening.
      */
     export interface Target {
       /**
@@ -2226,6 +2222,12 @@ export namespace LibraryScreenStopResponse {
        */
       constraints?: Array<Target.PocketConstraintResponse | Target.ContactConstraintResponse>;
 
+      /**
+       * When true, pocket_residues are also sent as a forced Boltz2 pocket constraint
+       * while scoring candidate molecules. Defaults to false.
+       */
+      enable_pocket_conditioning?: boolean;
+
       /**
        * Binding pocket residues, keyed by chain ID. Each key is a chain ID (e.g. "A")
        * and the value is an array of 0-indexed residue indices that define the binding
@@ -2242,6 +2244,12 @@ export namespace LibraryScreenStopResponse {
        * detection.
        */
       reference_ligands?: Array<string>;
+
+      /**
+       * Target is defined directly by protein sequences rather than a structure
+       * template.
+       */
+      type?: 'no_template';
     }
 
     export namespace Target {
@@ -2267,11 +2275,11 @@ export namespace LibraryScreenStopResponse {
          * Post-translational modifications. Optional; defaults to an empty list when
          * omitted.
          */
-        modifications?: Array<Entity.CcdModificationResponse | Entity.SmilesModificationResponse>;
+        modifications?: Array<Entity.Modification>;
       }
 
       export namespace Entity {
-        export interface CcdModificationResponse {
+        export interface Modification {
           /**
            * 0-based index of the residue to modify
            */
@@ -2285,20 +2293,6 @@ export namespace LibraryScreenStopResponse {
            */
           value: string;
         }
-
-        export interface SmilesModificationResponse {
-          /**
-           * 0-based index of the residue to modify
-           */
-          residue_index: number;
-
-          type: 'smiles';
-
-          /**
-           * SMILES string for the modification
-           */
-          value: string;
-        }
       }
 
       /**
@@ -2924,7 +2918,7 @@ export interface LibraryScreenEstimateCostParams {
   molecules: Array<LibraryScreenEstimateCostParams.Molecule>;
 
   /**
-   * Target protein with binding pocket for small molecule design or screening
+   * Target protein sequences for small molecule design or screening.
    */
   target: LibraryScreenEstimateCostParams.Target;
 
@@ -2962,7 +2956,7 @@ export namespace LibraryScreenEstimateCostParams {
   }
 
   /**
-   * Target protein with binding pocket for small molecule design or screening
+   * Target protein sequences for small molecule design or screening.
    */
   export interface Target {
     /**
@@ -2983,6 +2977,12 @@ export namespace LibraryScreenEstimateCostParams {
      */
     constraints?: Array<Target.PocketConstraint | Target.ContactConstraint>;
 
+    /**
+     * When true, pocket_residues are also sent as a forced Boltz2 pocket constraint
+     * while scoring candidate molecules. Defaults to false.
+     */
+    enable_pocket_conditioning?: boolean;
+
     /**
      * Binding pocket residues, keyed by chain ID. Each key is a chain ID (e.g. "A")
      * and the value is an array of 0-indexed residue indices that define the binding
@@ -2999,6 +2999,12 @@ export namespace LibraryScreenEstimateCostParams {
      * detection.
      */
     reference_ligands?: Array<string>;
+
+    /**
+     * Target is defined directly by protein sequences rather than a structure
+     * template.
+     */
+    type?: 'no_template';
   }
 
   export namespace Target {
@@ -3024,11 +3030,11 @@ export namespace LibraryScreenEstimateCostParams {
        * Post-translational modifications. Optional; defaults to an empty list when
        * omitted.
        */
-      modifications?: Array<Entity.CcdModification | Entity.SmilesModification>;
+      modifications?: Array<Entity.Modification>;
     }
 
     export namespace Entity {
-      export interface CcdModification {
+      export interface Modification {
         /**
          * 0-based index of the residue to modify
          */
@@ -3042,20 +3048,6 @@ export namespace LibraryScreenEstimateCostParams {
          */
         value: string;
       }
-
-      export interface SmilesModification {
-        /**
-         * 0-based index of the residue to modify
-         */
-        residue_index: number;
-
-        type: 'smiles';
-
-        /**
-         * SMILES string for the modification
-         */
-        value: string;
-      }
     }
 
     /**
@@ -3628,7 +3620,7 @@ export interface LibraryScreenStartParams {
   molecules: Array<LibraryScreenStartParams.Molecule>;
 
   /**
-   * Target protein with binding pocket for small molecule design or screening
+   * Target protein sequences for small molecule design or screening.
    */
   target: LibraryScreenStartParams.Target;
 
@@ -3666,7 +3658,7 @@ export namespace LibraryScreenStartParams {
   }
 
   /**
-   * Target protein with binding pocket for small molecule design or screening
+   * Target protein sequences for small molecule design or screening.
    */
   export interface Target {
     /**
@@ -3687,6 +3679,12 @@ export namespace LibraryScreenStartParams {
      */
     constraints?: Array<Target.PocketConstraint | Target.ContactConstraint>;
 
+    /**
+     * When true, pocket_residues are also sent as a forced Boltz2 pocket constraint
+     * while scoring candidate molecules. Defaults to false.
+     */
+    enable_pocket_conditioning?: boolean;
+
     /**
      * Binding pocket residues, keyed by chain ID. Each key is a chain ID (e.g. "A")
      * and the value is an array of 0-indexed residue indices that define the binding
@@ -3703,6 +3701,12 @@ export namespace LibraryScreenStartParams {
      * detection.
      */
     reference_ligands?: Array<string>;
+
+    /**
+     * Target is defined directly by protein sequences rather than a structure
+     * template.
+     */
+    type?: 'no_template';
   }
 
   export namespace Target {
@@ -3728,11 +3732,11 @@ export namespace LibraryScreenStartParams {
        * Post-translational modifications. Optional; defaults to an empty list when
        * omitted.
        */
-      modifications?: Array<Entity.CcdModification | Entity.SmilesModification>;
+      modifications?: Array<Entity.Modification>;
     }
 
     export namespace Entity {
-      export interface CcdModification {
+      export interface Modification {
         /**
          * 0-based index of the residue to modify
          */
@@ -3746,20 +3750,6 @@ export namespace LibraryScreenStartParams {
          */
         value: string;
       }
-
-      export interface SmilesModification {
-        /**
-         * 0-based index of the residue to modify
-         */
-        residue_index: number;
-
-        type: 'smiles';
-
-        /**
-         * SMILES string for the modification
-         */
-        value: string;
-      }
     }
 
     /**

package/src/version.ts

@@ -1 +1 @@
-export const VERSION = '0.35.2'; // x-release-please-version
+export const VERSION = '0.36.0'; // x-release-please-version

package/version.d.mts

@@ -1,2 +1,2 @@
-export declare const VERSION = "0.35.2";
+export declare const VERSION = "0.36.0";
 //# sourceMappingURL=version.d.mts.map

package/version.d.ts

@@ -1,2 +1,2 @@
-export declare const VERSION = "0.35.2";
+export declare const VERSION = "0.36.0";
 //# sourceMappingURL=version.d.ts.map

package/version.js

@@ -1,5 +1,5 @@
 "use strict";
 Object.defineProperty(exports, "__esModule", { value: true });
 exports.VERSION = void 0;
-exports.VERSION = '0.35.2'; // x-release-please-version
+exports.VERSION = '0.36.0'; // x-release-please-version
 //# sourceMappingURL=version.js.map

package/version.mjs

@@ -1,2 +1,2 @@
-export const VERSION = '0.35.2'; // x-release-please-version
+export const VERSION = '0.36.0'; // x-release-please-version
 //# sourceMappingURL=version.mjs.map