boltz-api 0.39.3 → 0.41.0

package/CHANGELOG.md

@@ -1,5 +1,21 @@
 # Changelog
 
+## 0.41.0 (2026-06-05)
+
+Full Changelog: [v0.40.0...v0.41.0](https://github.com/boltz-bio/boltz-api-typescript/compare/v0.40.0...v0.41.0)
+
+### Features
+
+* **lab:** reuse precomputed small molecule pockets ([3960cc8](https://github.com/boltz-bio/boltz-api-typescript/commit/3960cc8b9b172ca27e8d97f50608fa83bf16ca4a))
+
+## 0.40.0 (2026-06-04)
+
+Full Changelog: [v0.39.3...v0.40.0](https://github.com/boltz-bio/boltz-api-typescript/compare/v0.39.3...v0.40.0)
+
+### Features
+
+* **compute-api:** abort generative pipelines when filter+dedup rate exceeds 95% ([f304bd1](https://github.com/boltz-bio/boltz-api-typescript/commit/f304bd11aca8f41f1bd55e103c4269a07bf73fc5))
+
 ## 0.39.3 (2026-06-03)
 
 Full Changelog: [v0.39.2...v0.39.3](https://github.com/boltz-bio/boltz-api-typescript/compare/v0.39.2...v0.39.3)

package/package.json

@@ -1,6 +1,6 @@
 {
   "name": "boltz-api",
-  "version": "0.39.3",
+  "version": "0.41.0",
   "description": "The official TypeScript library for the Boltz API",
   "author": "Boltz <contact@boltz.bio>",
   "types": "./index.d.ts",

package/resources/small-molecule/design.d.mts

@@ -236,6 +236,12 @@ export declare 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
@@ -478,6 +484,16 @@ export declare 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.
+             */
+            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
@@ -1121,6 +1137,12 @@ export declare 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
@@ -1363,6 +1385,16 @@ export declare 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.
+             */
+            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
@@ -1767,6 +1799,12 @@ export declare 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
@@ -2009,6 +2047,16 @@ export declare 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.
+             */
+            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
@@ -2365,6 +2413,12 @@ export declare 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
@@ -2607,6 +2661,16 @@ export declare 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.
+         */
+        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
@@ -2940,6 +3004,12 @@ export declare 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
@@ -3182,6 +3252,16 @@ export declare 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.
+         */
+        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/design.d.mts.map

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

@@ -236,6 +236,12 @@ export declare 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
@@ -478,6 +484,16 @@ export declare 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.
+             */
+            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
@@ -1121,6 +1137,12 @@ export declare 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
@@ -1363,6 +1385,16 @@ export declare 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.
+             */
+            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
@@ -1767,6 +1799,12 @@ export declare 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
@@ -2009,6 +2047,16 @@ export declare 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.
+             */
+            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
@@ -2365,6 +2413,12 @@ export declare 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
@@ -2607,6 +2661,16 @@ export declare 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.
+         */
+        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
@@ -2940,6 +3004,12 @@ export declare 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
@@ -3182,6 +3252,16 @@ export declare 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.
+         */
+        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