boltz-api 0.35.2 → 0.36.0

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

@@ -1 +1 @@
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package/resources/small-molecule/design.d.ts

@@ -182,7 +182,7 @@ export declare namespace DesignRetrieveResponse {
          */
         num_molecules: number;
         /**
-         * Target protein with binding pocket for small molecule design or screening
+         * Target protein sequences for small molecule design or screening.
          */
         target: Input.Target;
         /**
@@ -207,7 +207,7 @@ export declare namespace DesignRetrieveResponse {
     }
     namespace Input {
         /**
-         * Target protein with binding pocket for small molecule design or screening
+         * Target protein sequences for small molecule design or screening.
          */
         interface Target {
             /**
@@ -225,6 +225,11 @@ export declare namespace DesignRetrieveResponse {
              * currently support ligand_ccd only; ligand_smiles is unsupported.
              */
             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
@@ -242,6 +247,11 @@ export declare namespace DesignRetrieveResponse {
              * detection.
              */
             reference_ligands?: Array<string>;
+            /**
+             * Target is defined directly by protein sequences rather than a structure
+             * template.
+             */
+            type?: 'no_template';
         }
         namespace Target {
             interface Entity {
@@ -262,10 +272,10 @@ export declare namespace DesignRetrieveResponse {
                  * Post-translational modifications. Optional; defaults to an empty list when
                  * omitted.
                  */
-                modifications?: Array<Entity.CcdModificationResponse | Entity.SmilesModificationResponse>;
+                modifications?: Array<Entity.Modification>;
             }
             namespace Entity {
-                interface CcdModificationResponse {
+                interface Modification {
                     /**
                      * 0-based index of the residue to modify
                      */
@@ -277,17 +287,6 @@ export declare namespace DesignRetrieveResponse {
                      */
                     value: string;
                 }
-                interface SmilesModificationResponse {
-                    /**
-                     * 0-based index of the residue to modify
-                     */
-                    residue_index: number;
-                    type: 'smiles';
-                    /**
-                     * SMILES string for the modification
-                     */
-                    value: string;
-                }
             }
             /**
              * Bond between two atoms. Atom-level ligand references currently support
@@ -1066,7 +1065,7 @@ export declare namespace DesignStartResponse {
          */
         num_molecules: number;
         /**
-         * Target protein with binding pocket for small molecule design or screening
+         * Target protein sequences for small molecule design or screening.
          */
         target: Input.Target;
         /**
@@ -1091,7 +1090,7 @@ export declare namespace DesignStartResponse {
     }
     namespace Input {
         /**
-         * Target protein with binding pocket for small molecule design or screening
+         * Target protein sequences for small molecule design or screening.
          */
         interface Target {
             /**
@@ -1109,6 +1108,11 @@ export declare namespace DesignStartResponse {
              * currently support ligand_ccd only; ligand_smiles is unsupported.
              */
             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
@@ -1126,6 +1130,11 @@ export declare namespace DesignStartResponse {
              * detection.
              */
             reference_ligands?: Array<string>;
+            /**
+             * Target is defined directly by protein sequences rather than a structure
+             * template.
+             */
+            type?: 'no_template';
         }
         namespace Target {
             interface Entity {
@@ -1146,10 +1155,10 @@ export declare namespace DesignStartResponse {
                  * Post-translational modifications. Optional; defaults to an empty list when
                  * omitted.
                  */
-                modifications?: Array<Entity.CcdModificationResponse | Entity.SmilesModificationResponse>;
+                modifications?: Array<Entity.Modification>;
             }
             namespace Entity {
-                interface CcdModificationResponse {
+                interface Modification {
                     /**
                      * 0-based index of the residue to modify
                      */
@@ -1161,17 +1170,6 @@ export declare namespace DesignStartResponse {
                      */
                     value: string;
                 }
-                interface SmilesModificationResponse {
-                    /**
-                     * 0-based index of the residue to modify
-                     */
-                    residue_index: number;
-                    type: 'smiles';
-                    /**
-                     * SMILES string for the modification
-                     */
-                    value: string;
-                }
             }
             /**
              * Bond between two atoms. Atom-level ligand references currently support
@@ -1711,7 +1709,7 @@ export declare namespace DesignStopResponse {
          */
         num_molecules: number;
         /**
-         * Target protein with binding pocket for small molecule design or screening
+         * Target protein sequences for small molecule design or screening.
          */
         target: Input.Target;
         /**
@@ -1736,7 +1734,7 @@ export declare namespace DesignStopResponse {
     }
     namespace Input {
         /**
-         * Target protein with binding pocket for small molecule design or screening
+         * Target protein sequences for small molecule design or screening.
          */
         interface Target {
             /**
@@ -1754,6 +1752,11 @@ export declare namespace DesignStopResponse {
              * currently support ligand_ccd only; ligand_smiles is unsupported.
              */
             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
@@ -1771,6 +1774,11 @@ export declare namespace DesignStopResponse {
              * detection.
              */
             reference_ligands?: Array<string>;
+            /**
+             * Target is defined directly by protein sequences rather than a structure
+             * template.
+             */
+            type?: 'no_template';
         }
         namespace Target {
             interface Entity {
@@ -1791,10 +1799,10 @@ export declare namespace DesignStopResponse {
                  * Post-translational modifications. Optional; defaults to an empty list when
                  * omitted.
                  */
-                modifications?: Array<Entity.CcdModificationResponse | Entity.SmilesModificationResponse>;
+                modifications?: Array<Entity.Modification>;
             }
             namespace Entity {
-                interface CcdModificationResponse {
+                interface Modification {
                     /**
                      * 0-based index of the residue to modify
                      */
@@ -1806,17 +1814,6 @@ export declare namespace DesignStopResponse {
                      */
                     value: string;
                 }
-                interface SmilesModificationResponse {
-                    /**
-                     * 0-based index of the residue to modify
-                     */
-                    residue_index: number;
-                    type: 'smiles';
-                    /**
-                     * SMILES string for the modification
-                     */
-                    value: string;
-                }
             }
             /**
              * Bond between two atoms. Atom-level ligand references currently support
@@ -2308,7 +2305,7 @@ export interface DesignEstimateCostParams {
      */
     num_molecules: number;
     /**
-     * Target protein with binding pocket for small molecule design or screening
+     * Target protein sequences for small molecule design or screening.
      */
     target: DesignEstimateCostParams.Target;
     /**
@@ -2333,7 +2330,7 @@ export interface DesignEstimateCostParams {
 }
 export declare namespace DesignEstimateCostParams {
     /**
-     * Target protein with binding pocket for small molecule design or screening
+     * Target protein sequences for small molecule design or screening.
      */
     interface Target {
         /**
@@ -2351,6 +2348,11 @@ export declare namespace DesignEstimateCostParams {
          * currently support ligand_ccd only; ligand_smiles is unsupported.
          */
         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
@@ -2368,6 +2370,11 @@ export declare namespace DesignEstimateCostParams {
          * detection.
          */
         reference_ligands?: Array<string>;
+        /**
+         * Target is defined directly by protein sequences rather than a structure
+         * template.
+         */
+        type?: 'no_template';
     }
     namespace Target {
         interface Entity {
@@ -2388,10 +2395,10 @@ export declare namespace DesignEstimateCostParams {
              * Post-translational modifications. Optional; defaults to an empty list when
              * omitted.
              */
-            modifications?: Array<Entity.CcdModification | Entity.SmilesModification>;
+            modifications?: Array<Entity.Modification>;
         }
         namespace Entity {
-            interface CcdModification {
+            interface Modification {
                 /**
                  * 0-based index of the residue to modify
                  */
@@ -2403,17 +2410,6 @@ export declare namespace DesignEstimateCostParams {
                  */
                 value: string;
             }
-            interface SmilesModification {
-                /**
-                 * 0-based index of the residue to modify
-                 */
-                residue_index: number;
-                type: 'smiles';
-                /**
-                 * SMILES string for the modification
-                 */
-                value: string;
-            }
         }
         /**
          * Bond between two atoms. Atom-level ligand references currently support
@@ -2882,7 +2878,7 @@ export interface DesignStartParams {
      */
     num_molecules: number;
     /**
-     * Target protein with binding pocket for small molecule design or screening
+     * Target protein sequences for small molecule design or screening.
      */
     target: DesignStartParams.Target;
     /**
@@ -2907,7 +2903,7 @@ export interface DesignStartParams {
 }
 export declare namespace DesignStartParams {
     /**
-     * Target protein with binding pocket for small molecule design or screening
+     * Target protein sequences for small molecule design or screening.
      */
     interface Target {
         /**
@@ -2925,6 +2921,11 @@ export declare namespace DesignStartParams {
          * currently support ligand_ccd only; ligand_smiles is unsupported.
          */
         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
@@ -2942,6 +2943,11 @@ export declare namespace DesignStartParams {
          * detection.
          */
         reference_ligands?: Array<string>;
+        /**
+         * Target is defined directly by protein sequences rather than a structure
+         * template.
+         */
+        type?: 'no_template';
     }
     namespace Target {
         interface Entity {
@@ -2962,10 +2968,10 @@ export declare namespace DesignStartParams {
              * Post-translational modifications. Optional; defaults to an empty list when
              * omitted.
              */
-            modifications?: Array<Entity.CcdModification | Entity.SmilesModification>;
+            modifications?: Array<Entity.Modification>;
         }
         namespace Entity {
-            interface CcdModification {
+            interface Modification {
                 /**
                  * 0-based index of the residue to modify
                  */
@@ -2977,17 +2983,6 @@ export declare namespace DesignStartParams {
                  */
                 value: string;
             }
-            interface SmilesModification {
-                /**
-                 * 0-based index of the residue to modify
-                 */
-                residue_index: number;
-                type: 'smiles';
-                /**
-                 * SMILES string for the modification
-                 */
-                value: string;
-            }
         }
         /**
          * Bond between two atoms. Atom-level ligand references currently support