boltz-api 0.42.0 → 0.44.0

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

@@ -226,12 +226,6 @@ 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
@@ -474,16 +468,6 @@ 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
@@ -953,6 +937,7 @@ export declare namespace LibraryScreenListResultsResponse {
     interface Artifacts {
         archive: Artifacts.Archive;
         structure: Artifacts.Structure;
+        ligand_structure?: Artifacts.LigandStructure;
     }
     namespace Artifacts {
         interface Archive {
@@ -975,6 +960,16 @@ export declare namespace LibraryScreenListResultsResponse {
              */
             url_expires_at: string;
         }
+        interface LigandStructure {
+            /**
+             * URL to download the file
+             */
+            url: string;
+            /**
+             * When the presigned URL expires
+             */
+            url_expires_at: string;
+        }
     }
     /**
      * Scoring metrics for a screened small molecule
@@ -1160,12 +1155,6 @@ 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
@@ -1408,16 +1397,6 @@ 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
@@ -1833,12 +1812,6 @@ 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
@@ -2081,16 +2054,6 @@ 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
@@ -2472,12 +2435,6 @@ 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
@@ -2720,16 +2677,6 @@ 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
@@ -3070,12 +3017,6 @@ 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
@@ -3318,16 +3259,6 @@ 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/predictions/structure-and-binding.ts

@@ -772,14 +772,10 @@ export namespace StructureAndBindingRetrieveResponse {
       template_structure: Template.TemplateStructure;
 
       /**
-       * Force the template alignment within threshold.
+       * Force the template reference potential with this distance threshold in
+       * angstroms. Omit to use the template without force.
        */
-      force?: boolean;
-
-      /**
-       * Distance threshold in angstroms used when force is true.
-       */
-      threshold?: number;
+      force_threshold_angstroms?: number;
     }
 
     export namespace Template {
@@ -834,6 +830,8 @@ export namespace StructureAndBindingRetrieveResponse {
       metrics: AllSampleResult.Metrics;
 
       structure: AllSampleResult.Structure;
+
+      ligand_structure?: AllSampleResult.LigandStructure;
     }
 
     export namespace AllSampleResult {
@@ -895,12 +893,26 @@ export namespace StructureAndBindingRetrieveResponse {
          */
         url_expires_at: string;
       }
+
+      export interface LigandStructure {
+        /**
+         * URL to download the file
+         */
+        url: string;
+
+        /**
+         * When the presigned URL expires
+         */
+        url_expires_at: string;
+      }
     }
 
     export interface BestSample {
       metrics: BestSample.Metrics;
 
       structure: BestSample.Structure;
+
+      ligand_structure?: BestSample.LigandStructure;
     }
 
     export namespace BestSample {
@@ -962,6 +974,18 @@ export namespace StructureAndBindingRetrieveResponse {
          */
         url_expires_at: string;
       }
+
+      export interface LigandStructure {
+        /**
+         * URL to download the file
+         */
+        url: string;
+
+        /**
+         * When the presigned URL expires
+         */
+        url_expires_at: string;
+      }
     }
 
     export interface Archive {
@@ -1779,14 +1803,10 @@ export namespace StructureAndBindingStartResponse {
       template_structure: Template.TemplateStructure;
 
       /**
-       * Force the template alignment within threshold.
-       */
-      force?: boolean;
-
-      /**
-       * Distance threshold in angstroms used when force is true.
+       * Force the template reference potential with this distance threshold in
+       * angstroms. Omit to use the template without force.
        */
-      threshold?: number;
+      force_threshold_angstroms?: number;
     }
 
     export namespace Template {
@@ -1841,6 +1861,8 @@ export namespace StructureAndBindingStartResponse {
       metrics: AllSampleResult.Metrics;
 
       structure: AllSampleResult.Structure;
+
+      ligand_structure?: AllSampleResult.LigandStructure;
     }
 
     export namespace AllSampleResult {
@@ -1902,12 +1924,26 @@ export namespace StructureAndBindingStartResponse {
          */
         url_expires_at: string;
       }
+
+      export interface LigandStructure {
+        /**
+         * URL to download the file
+         */
+        url: string;
+
+        /**
+         * When the presigned URL expires
+         */
+        url_expires_at: string;
+      }
     }
 
     export interface BestSample {
       metrics: BestSample.Metrics;
 
       structure: BestSample.Structure;
+
+      ligand_structure?: BestSample.LigandStructure;
     }
 
     export namespace BestSample {
@@ -1969,6 +2005,18 @@ export namespace StructureAndBindingStartResponse {
          */
         url_expires_at: string;
       }
+
+      export interface LigandStructure {
+        /**
+         * URL to download the file
+         */
+        url: string;
+
+        /**
+         * When the presigned URL expires
+         */
+        url_expires_at: string;
+      }
     }
 
     export interface Archive {
@@ -2602,14 +2650,10 @@ export namespace StructureAndBindingEstimateCostParams {
       template_structure: Template.URLSource | Template.TemplateStructureBase64Source;
 
       /**
-       * Force the template alignment within threshold.
+       * Force the template reference potential with this distance threshold in
+       * angstroms. Omit to use the template without force.
        */
-      force?: boolean;
-
-      /**
-       * Distance threshold in angstroms used when force is true.
-       */
-      threshold?: number;
+      force_threshold_angstroms?: number;
     }
 
     export namespace Template {
@@ -3231,14 +3275,10 @@ export namespace StructureAndBindingStartParams {
       template_structure: Template.URLSource | Template.TemplateStructureBase64Source;
 
       /**
-       * Force the template alignment within threshold.
-       */
-      force?: boolean;
-
-      /**
-       * Distance threshold in angstroms used when force is true.
+       * Force the template reference potential with this distance threshold in
+       * angstroms. Omit to use the template without force.
        */
-      threshold?: number;
+      force_threshold_angstroms?: number;
     }
 
     export namespace Template {