npm - boltz-api - Versions diffs - 0.35.3 → 0.36.0 - Mend

boltz-api 0.35.3 → 0.36.0

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.

Files changed (22) hide show

package/CHANGELOG.md +8 -0
package/package.json +1 -1
package/resources/predictions/structure-and-binding.d.mts +20 -0
package/resources/predictions/structure-and-binding.d.mts.map +1 -1
package/resources/predictions/structure-and-binding.d.ts +20 -0
package/resources/predictions/structure-and-binding.d.ts.map +1 -1
package/resources/small-molecule/design.d.mts +60 -10
package/resources/small-molecule/design.d.mts.map +1 -1
package/resources/small-molecule/design.d.ts +60 -10
package/resources/small-molecule/design.d.ts.map +1 -1
package/resources/small-molecule/library-screen.d.mts +60 -10
package/resources/small-molecule/library-screen.d.mts.map +1 -1
package/resources/small-molecule/library-screen.d.ts +60 -10
package/resources/small-molecule/library-screen.d.ts.map +1 -1
package/src/resources/predictions/structure-and-binding.ts +24 -0
package/src/resources/small-molecule/design.ts +70 -10
package/src/resources/small-molecule/library-screen.ts +70 -10
package/src/version.ts +1 -1
package/version.d.mts +1 -1
package/version.d.ts +1 -1
package/version.js +1 -1
package/version.mjs +1 -1

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

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package/src/resources/predictions/structure-and-binding.ts CHANGED Viewed

@@ -658,6 +658,12 @@ export namespace StructureAndBindingRetrieveResponse {
     }
     export interface ModelOptions {
+      /**
+       * Use the provided pocket constraint as input conditioning during affinity
+       * prediction.
+       */
+      enable_pocket_conditioning?: boolean;
       /**
        * The number of recycling steps to use for prediction. Default is 3.
        */
@@ -1530,6 +1536,12 @@ export namespace StructureAndBindingStartResponse {
     }
     export interface ModelOptions {
+      /**
+       * Use the provided pocket constraint as input conditioning during affinity
+       * prediction.
+       */
+      enable_pocket_conditioning?: boolean;
       /**
        * The number of recycling steps to use for prediction. Default is 3.
        */
@@ -2206,6 +2218,12 @@ export namespace StructureAndBindingEstimateCostParams {
     }
     export interface ModelOptions {
+      /**
+       * Use the provided pocket constraint as input conditioning during affinity
+       * prediction.
+       */
+      enable_pocket_conditioning?: boolean;
       /**
        * The number of recycling steps to use for prediction. Default is 3.
        */
@@ -2677,6 +2695,12 @@ export namespace StructureAndBindingStartParams {
     }
     export interface ModelOptions {
+      /**
+       * Use the provided pocket constraint as input conditioning during affinity
+       * prediction.
+       */
+      enable_pocket_conditioning?: boolean;
       /**
        * The number of recycling steps to use for prediction. Default is 3.
        */

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

@@ -249,7 +249,7 @@ export 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;
@@ -279,7 +279,7 @@ export namespace DesignRetrieveResponse {
   export namespace Input {
     /**
-     * Target protein with binding pocket for small molecule design or screening
+     * Target protein sequences for small molecule design or screening.
      */
     export interface Target {
       /**
@@ -300,6 +300,12 @@ export namespace DesignRetrieveResponse {
        */
       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
@@ -316,6 +322,12 @@ export namespace DesignRetrieveResponse {
        * detection.
        */
       reference_ligands?: Array<string>;
+      /**
+       * Target is defined directly by protein sequences rather than a structure
+       * template.
+       */
+      type?: 'no_template';
     }
     export namespace Target {
@@ -1325,7 +1337,7 @@ export 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;
@@ -1355,7 +1367,7 @@ export namespace DesignStartResponse {
   export namespace Input {
     /**
-     * Target protein with binding pocket for small molecule design or screening
+     * Target protein sequences for small molecule design or screening.
      */
     export interface Target {
       /**
@@ -1376,6 +1388,12 @@ export namespace DesignStartResponse {
        */
       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
@@ -1392,6 +1410,12 @@ export namespace DesignStartResponse {
        * detection.
        */
       reference_ligands?: Array<string>;
+      /**
+       * Target is defined directly by protein sequences rather than a structure
+       * template.
+       */
+      type?: 'no_template';
     }
     export namespace Target {
@@ -2102,7 +2126,7 @@ export 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;
@@ -2132,7 +2156,7 @@ export namespace DesignStopResponse {
   export namespace Input {
     /**
-     * Target protein with binding pocket for small molecule design or screening
+     * Target protein sequences for small molecule design or screening.
      */
     export interface Target {
       /**
@@ -2153,6 +2177,12 @@ export namespace DesignStopResponse {
        */
       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
@@ -2169,6 +2199,12 @@ export namespace DesignStopResponse {
        * detection.
        */
       reference_ligands?: Array<string>;
+      /**
+       * Target is defined directly by protein sequences rather than a structure
+       * template.
+       */
+      type?: 'no_template';
     }
     export namespace Target {
@@ -2815,7 +2851,7 @@ 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;
@@ -2845,7 +2881,7 @@ export interface DesignEstimateCostParams {
 export namespace DesignEstimateCostParams {
   /**
-   * Target protein with binding pocket for small molecule design or screening
+   * Target protein sequences for small molecule design or screening.
    */
   export interface Target {
     /**
@@ -2866,6 +2902,12 @@ export namespace DesignEstimateCostParams {
      */
     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
@@ -2882,6 +2924,12 @@ export namespace DesignEstimateCostParams {
      * detection.
      */
     reference_ligands?: Array<string>;
+    /**
+     * Target is defined directly by protein sequences rather than a structure
+     * template.
+     */
+    type?: 'no_template';
   }
   export namespace Target {
@@ -3497,7 +3545,7 @@ 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;
@@ -3527,7 +3575,7 @@ export interface DesignStartParams {
 export namespace DesignStartParams {
   /**
-   * Target protein with binding pocket for small molecule design or screening
+   * Target protein sequences for small molecule design or screening.
    */
   export interface Target {
     /**
@@ -3548,6 +3596,12 @@ export namespace DesignStartParams {
      */
     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
@@ -3564,6 +3618,12 @@ export namespace DesignStartParams {
      * detection.
      */
     reference_ligands?: Array<string>;
+    /**
+     * Target is defined directly by protein sequences rather than a structure
+     * template.
+     */
+    type?: 'no_template';
   }
   export namespace Target {

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

@@ -244,7 +244,7 @@ export namespace LibraryScreenRetrieveResponse {
     molecules: Input.Molecules;
     /**
-     * Target protein with binding pocket for small molecule design or screening
+     * Target protein sequences for small molecule design or screening.
      */
     target: Input.Target;
@@ -269,7 +269,7 @@ export namespace LibraryScreenRetrieveResponse {
     }
     /**
-     * Target protein with binding pocket for small molecule design or screening
+     * Target protein sequences for small molecule design or screening.
      */
     export interface Target {
       /**
@@ -290,6 +290,12 @@ export namespace LibraryScreenRetrieveResponse {
        */
       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
@@ -306,6 +312,12 @@ export namespace LibraryScreenRetrieveResponse {
        * detection.
        */
       reference_ligands?: Array<string>;
+      /**
+       * Target is defined directly by protein sequences rather than a structure
+       * template.
+       */
+      type?: 'no_template';
     }
     export namespace Target {
@@ -1361,7 +1373,7 @@ export namespace LibraryScreenStartResponse {
     molecules: Input.Molecules;
     /**
-     * Target protein with binding pocket for small molecule design or screening
+     * Target protein sequences for small molecule design or screening.
      */
     target: Input.Target;
@@ -1386,7 +1398,7 @@ export namespace LibraryScreenStartResponse {
     }
     /**
-     * Target protein with binding pocket for small molecule design or screening
+     * Target protein sequences for small molecule design or screening.
      */
     export interface Target {
       /**
@@ -1407,6 +1419,12 @@ export namespace LibraryScreenStartResponse {
        */
       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
@@ -1423,6 +1441,12 @@ export namespace LibraryScreenStartResponse {
        * detection.
        */
       reference_ligands?: Array<string>;
+      /**
+       * Target is defined directly by protein sequences rather than a structure
+       * template.
+       */
+      type?: 'no_template';
     }
     export namespace Target {
@@ -2152,7 +2176,7 @@ export namespace LibraryScreenStopResponse {
     molecules: Input.Molecules;
     /**
-     * Target protein with binding pocket for small molecule design or screening
+     * Target protein sequences for small molecule design or screening.
      */
     target: Input.Target;
@@ -2177,7 +2201,7 @@ export namespace LibraryScreenStopResponse {
     }
     /**
-     * Target protein with binding pocket for small molecule design or screening
+     * Target protein sequences for small molecule design or screening.
      */
     export interface Target {
       /**
@@ -2198,6 +2222,12 @@ export namespace LibraryScreenStopResponse {
        */
       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
@@ -2214,6 +2244,12 @@ export namespace LibraryScreenStopResponse {
        * detection.
        */
       reference_ligands?: Array<string>;
+      /**
+       * Target is defined directly by protein sequences rather than a structure
+       * template.
+       */
+      type?: 'no_template';
     }
     export namespace Target {
@@ -2882,7 +2918,7 @@ export interface LibraryScreenEstimateCostParams {
   molecules: Array<LibraryScreenEstimateCostParams.Molecule>;
   /**
-   * Target protein with binding pocket for small molecule design or screening
+   * Target protein sequences for small molecule design or screening.
    */
   target: LibraryScreenEstimateCostParams.Target;
@@ -2920,7 +2956,7 @@ export namespace LibraryScreenEstimateCostParams {
   }
   /**
-   * Target protein with binding pocket for small molecule design or screening
+   * Target protein sequences for small molecule design or screening.
    */
   export interface Target {
     /**
@@ -2941,6 +2977,12 @@ export namespace LibraryScreenEstimateCostParams {
      */
     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
@@ -2957,6 +2999,12 @@ export namespace LibraryScreenEstimateCostParams {
      * detection.
      */
     reference_ligands?: Array<string>;
+    /**
+     * Target is defined directly by protein sequences rather than a structure
+     * template.
+     */
+    type?: 'no_template';
   }
   export namespace Target {
@@ -3572,7 +3620,7 @@ export interface LibraryScreenStartParams {
   molecules: Array<LibraryScreenStartParams.Molecule>;
   /**
-   * Target protein with binding pocket for small molecule design or screening
+   * Target protein sequences for small molecule design or screening.
    */
   target: LibraryScreenStartParams.Target;
@@ -3610,7 +3658,7 @@ export namespace LibraryScreenStartParams {
   }
   /**
-   * Target protein with binding pocket for small molecule design or screening
+   * Target protein sequences for small molecule design or screening.
    */
   export interface Target {
     /**
@@ -3631,6 +3679,12 @@ export namespace LibraryScreenStartParams {
      */
     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
@@ -3647,6 +3701,12 @@ export namespace LibraryScreenStartParams {
      * detection.
      */
     reference_ligands?: Array<string>;
+    /**
+     * Target is defined directly by protein sequences rather than a structure
+     * template.
+     */
+    type?: 'no_template';
   }
   export namespace Target {

package/src/version.ts CHANGED Viewed

	@@ -1 +1 @@
1	- export const VERSION = '0.35.3'; // x-release-please-version
1	+ export const VERSION = '0.36.0'; // x-release-please-version