boltz-api 0.39.3 → 0.41.0

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

@@ -226,6 +226,12 @@ export declare 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
@@ -468,6 +474,16 @@ export declare 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.
+             */
+            interface PrecomputedAffinityPocket {
+                method: 'reference_ligands' | 'residue_ids';
+                pocket_file_url: string;
+                structure_file_url: string;
+            }
         }
         /**
          * Molecule filtering configuration. Controls both Boltz built-in SMARTS filtering
@@ -1144,6 +1160,12 @@ export declare 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
@@ -1386,6 +1408,16 @@ export declare 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.
+             */
+            interface PrecomputedAffinityPocket {
+                method: 'reference_ligands' | 'residue_ids';
+                pocket_file_url: string;
+                structure_file_url: string;
+            }
         }
         /**
          * Molecule filtering configuration. Controls both Boltz built-in SMARTS filtering
@@ -1801,6 +1833,12 @@ export declare 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
@@ -2043,6 +2081,16 @@ export declare 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.
+             */
+            interface PrecomputedAffinityPocket {
+                method: 'reference_ligands' | 'residue_ids';
+                pocket_file_url: string;
+                structure_file_url: string;
+            }
         }
         /**
          * Molecule filtering configuration. Controls both Boltz built-in SMARTS filtering
@@ -2424,6 +2472,12 @@ export declare 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
@@ -2666,6 +2720,16 @@ export declare 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.
+         */
+        interface PrecomputedAffinityPocket {
+            method: 'reference_ligands' | 'residue_ids';
+            pocket_file_url: string;
+            structure_file_url: string;
+        }
     }
     /**
      * Molecule filtering configuration. Controls both Boltz built-in SMARTS filtering
@@ -3006,6 +3070,12 @@ export declare 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
@@ -3248,6 +3318,16 @@ export declare 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.
+         */
+        interface PrecomputedAffinityPocket {
+            method: 'reference_ligands' | 'residue_ids';
+            pocket_file_url: string;
+            structure_file_url: string;
+        }
     }
     /**
      * Molecule filtering configuration. Controls both Boltz built-in SMARTS filtering

package/resources/small-molecule/library-screen.d.ts.map

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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;
+      }
     }
 
     /**
@@ -1400,6 +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
@@ -1691,6 +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;
+      }
     }
 
     /**
@@ -2190,6 +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
@@ -2481,6 +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;
+      }
     }
 
     /**
@@ -2916,6 +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
@@ -3203,6 +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;
+    }
   }
 
   /**
@@ -3611,6 +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
@@ -3898,6 +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;
+    }
   }
 
   /**