boltz-api 0.40.0 → 0.42.0

package/src/resources/small-molecule/design.ts

@@ -310,6 +310,13 @@ export namespace DesignRetrieveResponse {
        */
       pocket_residues?: { [key: string]: Array<number> };
 
+      /**
+       * Precomputed affinity-pocket artifacts for this target. When provided,
+       * small-molecule design/screen pipelines reuse this pocket and skip Compute
+       * affinity pocket search.
+       */
+      precomputed_affinity_pocket?: Target.PrecomputedAffinityPocket;
+
       /**
        * Reference ligands as SMILES strings that help the model identify the binding
        * pocket. When omitted, a set of drug-like default ligands is used for pocket
@@ -601,6 +608,19 @@ export namespace DesignRetrieveResponse {
           type: 'ligand_contact';
         }
       }
+
+      /**
+       * Precomputed affinity-pocket artifacts for this target. When provided,
+       * small-molecule design/screen pipelines reuse this pocket and skip Compute
+       * affinity pocket search.
+       */
+      export interface PrecomputedAffinityPocket {
+        method: 'reference_ligands' | 'residue_ids';
+
+        pocket_file_url: string;
+
+        structure_file_url: string;
+      }
     }
 
     /**
@@ -948,18 +968,6 @@ export namespace DesignRetrieveResponse {
      * ID of the most recently generated result
      */
     latest_result_id?: string;
-
-    /**
-     * Cumulative number of molecules produced by the model before filtering and
-     * deduplication. Useful for monitoring generation efficiency.
-     */
-    total_molecules_generated_pre_filter?: number;
-
-    /**
-     * Cumulative number of molecules that survived filtering and deduplication and
-     * became scoreable samples.
-     */
-    total_molecules_inserted?: number;
   }
 }
 
@@ -1051,18 +1059,6 @@ export namespace DesignListResponse {
      * ID of the most recently generated result
      */
     latest_result_id?: string;
-
-    /**
-     * Cumulative number of molecules produced by the model before filtering and
-     * deduplication. Useful for monitoring generation efficiency.
-     */
-    total_molecules_generated_pre_filter?: number;
-
-    /**
-     * Cumulative number of molecules that survived filtering and deduplication and
-     * became scoreable samples.
-     */
-    total_molecules_inserted?: number;
   }
 }
 
@@ -1424,6 +1420,13 @@ export namespace DesignStartResponse {
        */
       pocket_residues?: { [key: string]: Array<number> };
 
+      /**
+       * Precomputed affinity-pocket artifacts for this target. When provided,
+       * small-molecule design/screen pipelines reuse this pocket and skip Compute
+       * affinity pocket search.
+       */
+      precomputed_affinity_pocket?: Target.PrecomputedAffinityPocket;
+
       /**
        * Reference ligands as SMILES strings that help the model identify the binding
        * pocket. When omitted, a set of drug-like default ligands is used for pocket
@@ -1715,6 +1718,19 @@ export namespace DesignStartResponse {
           type: 'ligand_contact';
         }
       }
+
+      /**
+       * Precomputed affinity-pocket artifacts for this target. When provided,
+       * small-molecule design/screen pipelines reuse this pocket and skip Compute
+       * affinity pocket search.
+       */
+      export interface PrecomputedAffinityPocket {
+        method: 'reference_ligands' | 'residue_ids';
+
+        pocket_file_url: string;
+
+        structure_file_url: string;
+      }
     }
 
     /**
@@ -2062,18 +2078,6 @@ export namespace DesignStartResponse {
      * ID of the most recently generated result
      */
     latest_result_id?: string;
-
-    /**
-     * Cumulative number of molecules produced by the model before filtering and
-     * deduplication. Useful for monitoring generation efficiency.
-     */
-    total_molecules_generated_pre_filter?: number;
-
-    /**
-     * Cumulative number of molecules that survived filtering and deduplication and
-     * became scoreable samples.
-     */
-    total_molecules_inserted?: number;
   }
 }
 
@@ -2226,6 +2230,13 @@ export namespace DesignStopResponse {
        */
       pocket_residues?: { [key: string]: Array<number> };
 
+      /**
+       * Precomputed affinity-pocket artifacts for this target. When provided,
+       * small-molecule design/screen pipelines reuse this pocket and skip Compute
+       * affinity pocket search.
+       */
+      precomputed_affinity_pocket?: Target.PrecomputedAffinityPocket;
+
       /**
        * Reference ligands as SMILES strings that help the model identify the binding
        * pocket. When omitted, a set of drug-like default ligands is used for pocket
@@ -2517,6 +2528,19 @@ export namespace DesignStopResponse {
           type: 'ligand_contact';
         }
       }
+
+      /**
+       * Precomputed affinity-pocket artifacts for this target. When provided,
+       * small-molecule design/screen pipelines reuse this pocket and skip Compute
+       * affinity pocket search.
+       */
+      export interface PrecomputedAffinityPocket {
+        method: 'reference_ligands' | 'residue_ids';
+
+        pocket_file_url: string;
+
+        structure_file_url: string;
+      }
     }
 
     /**
@@ -2864,18 +2888,6 @@ export namespace DesignStopResponse {
      * ID of the most recently generated result
      */
     latest_result_id?: string;
-
-    /**
-     * Cumulative number of molecules produced by the model before filtering and
-     * deduplication. Useful for monitoring generation efficiency.
-     */
-    total_molecules_generated_pre_filter?: number;
-
-    /**
-     * Cumulative number of molecules that survived filtering and deduplication and
-     * became scoreable samples.
-     */
-    total_molecules_inserted?: number;
   }
 }
 
@@ -2964,6 +2976,13 @@ export namespace DesignEstimateCostParams {
      */
     pocket_residues?: { [key: string]: Array<number> };
 
+    /**
+     * Precomputed affinity-pocket artifacts for this target. When provided,
+     * small-molecule design/screen pipelines reuse this pocket and skip Compute
+     * affinity pocket search.
+     */
+    precomputed_affinity_pocket?: Target.PrecomputedAffinityPocket;
+
     /**
      * Reference ligands as SMILES strings that help the model identify the binding
      * pocket. When omitted, a set of drug-like default ligands is used for pocket
@@ -3251,6 +3270,19 @@ export namespace DesignEstimateCostParams {
         type: 'ligand_contact';
       }
     }
+
+    /**
+     * Precomputed affinity-pocket artifacts for this target. When provided,
+     * small-molecule design/screen pipelines reuse this pocket and skip Compute
+     * affinity pocket search.
+     */
+    export interface PrecomputedAffinityPocket {
+      method: 'reference_ligands' | 'residue_ids';
+
+      pocket_file_url: string;
+
+      structure_file_url: string;
+    }
   }
 
   /**
@@ -3659,6 +3691,13 @@ export namespace DesignStartParams {
      */
     pocket_residues?: { [key: string]: Array<number> };
 
+    /**
+     * Precomputed affinity-pocket artifacts for this target. When provided,
+     * small-molecule design/screen pipelines reuse this pocket and skip Compute
+     * affinity pocket search.
+     */
+    precomputed_affinity_pocket?: Target.PrecomputedAffinityPocket;
+
     /**
      * Reference ligands as SMILES strings that help the model identify the binding
      * pocket. When omitted, a set of drug-like default ligands is used for pocket
@@ -3946,6 +3985,19 @@ export namespace DesignStartParams {
         type: 'ligand_contact';
       }
     }
+
+    /**
+     * Precomputed affinity-pocket artifacts for this target. When provided,
+     * small-molecule design/screen pipelines reuse this pocket and skip Compute
+     * affinity pocket search.
+     */
+    export interface PrecomputedAffinityPocket {
+      method: 'reference_ligands' | 'residue_ids';
+
+      pocket_file_url: string;
+
+      structure_file_url: string;
+    }
   }
 
   /**

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

@@ -300,6 +300,13 @@ export namespace LibraryScreenRetrieveResponse {
        */
       pocket_residues?: { [key: string]: Array<number> };
 
+      /**
+       * Precomputed affinity-pocket artifacts for this target. When provided,
+       * small-molecule design/screen pipelines reuse this pocket and skip Compute
+       * affinity pocket search.
+       */
+      precomputed_affinity_pocket?: Target.PrecomputedAffinityPocket;
+
       /**
        * Reference ligands as SMILES strings that help the model identify the binding
        * pocket. When omitted, a set of drug-like default ligands is used for pocket
@@ -591,6 +598,19 @@ export namespace LibraryScreenRetrieveResponse {
           type: 'ligand_contact';
         }
       }
+
+      /**
+       * Precomputed affinity-pocket artifacts for this target. When provided,
+       * small-molecule design/screen pipelines reuse this pocket and skip Compute
+       * affinity pocket search.
+       */
+      export interface PrecomputedAffinityPocket {
+        method: 'reference_ligands' | 'residue_ids';
+
+        pocket_file_url: string;
+
+        structure_file_url: string;
+      }
     }
 
     /**
@@ -1431,6 +1451,13 @@ export namespace LibraryScreenStartResponse {
        */
       pocket_residues?: { [key: string]: Array<number> };
 
+      /**
+       * Precomputed affinity-pocket artifacts for this target. When provided,
+       * small-molecule design/screen pipelines reuse this pocket and skip Compute
+       * affinity pocket search.
+       */
+      precomputed_affinity_pocket?: Target.PrecomputedAffinityPocket;
+
       /**
        * Reference ligands as SMILES strings that help the model identify the binding
        * pocket. When omitted, a set of drug-like default ligands is used for pocket
@@ -1722,6 +1749,19 @@ export namespace LibraryScreenStartResponse {
           type: 'ligand_contact';
         }
       }
+
+      /**
+       * Precomputed affinity-pocket artifacts for this target. When provided,
+       * small-molecule design/screen pipelines reuse this pocket and skip Compute
+       * affinity pocket search.
+       */
+      export interface PrecomputedAffinityPocket {
+        method: 'reference_ligands' | 'residue_ids';
+
+        pocket_file_url: string;
+
+        structure_file_url: string;
+      }
     }
 
     /**
@@ -2235,6 +2275,13 @@ export namespace LibraryScreenStopResponse {
        */
       pocket_residues?: { [key: string]: Array<number> };
 
+      /**
+       * Precomputed affinity-pocket artifacts for this target. When provided,
+       * small-molecule design/screen pipelines reuse this pocket and skip Compute
+       * affinity pocket search.
+       */
+      precomputed_affinity_pocket?: Target.PrecomputedAffinityPocket;
+
       /**
        * Reference ligands as SMILES strings that help the model identify the binding
        * pocket. When omitted, a set of drug-like default ligands is used for pocket
@@ -2526,6 +2573,19 @@ export namespace LibraryScreenStopResponse {
           type: 'ligand_contact';
         }
       }
+
+      /**
+       * Precomputed affinity-pocket artifacts for this target. When provided,
+       * small-molecule design/screen pipelines reuse this pocket and skip Compute
+       * affinity pocket search.
+       */
+      export interface PrecomputedAffinityPocket {
+        method: 'reference_ligands' | 'residue_ids';
+
+        pocket_file_url: string;
+
+        structure_file_url: string;
+      }
     }
 
     /**
@@ -2991,6 +3051,13 @@ export namespace LibraryScreenEstimateCostParams {
      */
     pocket_residues?: { [key: string]: Array<number> };
 
+    /**
+     * Precomputed affinity-pocket artifacts for this target. When provided,
+     * small-molecule design/screen pipelines reuse this pocket and skip Compute
+     * affinity pocket search.
+     */
+    precomputed_affinity_pocket?: Target.PrecomputedAffinityPocket;
+
     /**
      * Reference ligands as SMILES strings that help the model identify the binding
      * pocket. When omitted, a set of drug-like default ligands is used for pocket
@@ -3278,6 +3345,19 @@ export namespace LibraryScreenEstimateCostParams {
         type: 'ligand_contact';
       }
     }
+
+    /**
+     * Precomputed affinity-pocket artifacts for this target. When provided,
+     * small-molecule design/screen pipelines reuse this pocket and skip Compute
+     * affinity pocket search.
+     */
+    export interface PrecomputedAffinityPocket {
+      method: 'reference_ligands' | 'residue_ids';
+
+      pocket_file_url: string;
+
+      structure_file_url: string;
+    }
   }
 
   /**
@@ -3694,6 +3774,13 @@ export namespace LibraryScreenStartParams {
      */
     pocket_residues?: { [key: string]: Array<number> };
 
+    /**
+     * Precomputed affinity-pocket artifacts for this target. When provided,
+     * small-molecule design/screen pipelines reuse this pocket and skip Compute
+     * affinity pocket search.
+     */
+    precomputed_affinity_pocket?: Target.PrecomputedAffinityPocket;
+
     /**
      * Reference ligands as SMILES strings that help the model identify the binding
      * pocket. When omitted, a set of drug-like default ligands is used for pocket
@@ -3981,6 +4068,19 @@ export namespace LibraryScreenStartParams {
         type: 'ligand_contact';
       }
     }
+
+    /**
+     * Precomputed affinity-pocket artifacts for this target. When provided,
+     * small-molecule design/screen pipelines reuse this pocket and skip Compute
+     * affinity pocket search.
+     */
+    export interface PrecomputedAffinityPocket {
+      method: 'reference_ligands' | 'residue_ids';
+
+      pocket_file_url: string;
+
+      structure_file_url: string;
+    }
   }
 
   /**

package/src/version.ts

@@ -1 +1 @@
-export const VERSION = '0.40.0'; // x-release-please-version
+export const VERSION = '0.42.0'; // x-release-please-version

package/version.d.mts

@@ -1,2 +1,2 @@
-export declare const VERSION = "0.40.0";
+export declare const VERSION = "0.42.0";
 //# sourceMappingURL=version.d.mts.map

package/version.d.ts

@@ -1,2 +1,2 @@
-export declare const VERSION = "0.40.0";
+export declare const VERSION = "0.42.0";
 //# 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 = '0.40.0'; // x-release-please-version
+exports.VERSION = '0.42.0'; // x-release-please-version
 //# sourceMappingURL=version.js.map

package/version.mjs

@@ -1,2 +1,2 @@
-export const VERSION = '0.40.0'; // x-release-please-version
+export const VERSION = '0.42.0'; // x-release-please-version
 //# sourceMappingURL=version.mjs.map