boltz-api 0.30.4 → 0.35.2

package/resources/protein/library-screen.d.ts

@@ -229,7 +229,7 @@ export declare namespace LibraryScreenRetrieveResponse {
              * Chains selected from the uploaded structure, keyed by chain ID. Only chains
              * listed here are included in the engine run — any chains omitted from this
              * mapping are ignored. Each value defines which residues to keep, which are
-             * epitope residues, and which are flexible.
+             * epitope residues, which are non-binding residues, and which are flexible.
              */
             chain_selection: {
                 [key: string]: StructureTemplateTargetResponse.StructureTemplateTargetPolymerChainSpec | StructureTemplateTargetResponse.StructureTemplateTargetLigandChainSpec;
@@ -251,7 +251,8 @@ export declare namespace LibraryScreenRetrieveResponse {
                 crop_residues: Array<number> | 'all';
                 /**
                  * 0-indexed residue indices where binder contact is desired (the epitope). All
-                 * indices must be present in crop_residues.
+                 * indices must be present in crop_residues and must not overlap
+                 * non_binding_residues.
                  */
                 epitope_residues?: Array<number>;
                 /**
@@ -259,6 +260,11 @@ export declare namespace LibraryScreenRetrieveResponse {
                  * regions). All indices must be present in crop_residues.
                  */
                 flexible_residues?: Array<number>;
+                /**
+                 * 0-indexed residue indices where binder contact should be discouraged. All
+                 * indices must be present in crop_residues and must not overlap epitope_residues.
+                 */
+                non_binding_residues?: Array<number>;
             }
             /**
              * Per-chain specification for a ligand chain in a structure template target. The
@@ -305,11 +311,19 @@ export declare namespace LibraryScreenRetrieveResponse {
             /**
              * Polymer chain residues where binder contact is desired (the epitope). Each key
              * is a chain ID of a polymer entity, each value is an array of 0-indexed residue
-             * indices.
+             * indices. Residues must not overlap non_binding_residues on the same chain.
              */
             epitope_residues?: {
                 [key: string]: Array<number>;
             };
+            /**
+             * Polymer chain residues where binder contact should be discouraged. Each key is a
+             * chain ID of a polymer entity, each value is an array of 0-indexed residue
+             * indices. Residues must not overlap epitope_residues on the same chain.
+             */
+            non_binding_residues?: {
+                [key: string]: Array<number>;
+            };
         }
         namespace NoTemplateTargetResponse {
             interface ProteinEntityResponse {
@@ -1146,7 +1160,7 @@ export declare namespace LibraryScreenStartResponse {
              * Chains selected from the uploaded structure, keyed by chain ID. Only chains
              * listed here are included in the engine run — any chains omitted from this
              * mapping are ignored. Each value defines which residues to keep, which are
-             * epitope residues, and which are flexible.
+             * epitope residues, which are non-binding residues, and which are flexible.
              */
             chain_selection: {
                 [key: string]: StructureTemplateTargetResponse.StructureTemplateTargetPolymerChainSpec | StructureTemplateTargetResponse.StructureTemplateTargetLigandChainSpec;
@@ -1168,7 +1182,8 @@ export declare namespace LibraryScreenStartResponse {
                 crop_residues: Array<number> | 'all';
                 /**
                  * 0-indexed residue indices where binder contact is desired (the epitope). All
-                 * indices must be present in crop_residues.
+                 * indices must be present in crop_residues and must not overlap
+                 * non_binding_residues.
                  */
                 epitope_residues?: Array<number>;
                 /**
@@ -1176,6 +1191,11 @@ export declare namespace LibraryScreenStartResponse {
                  * regions). All indices must be present in crop_residues.
                  */
                 flexible_residues?: Array<number>;
+                /**
+                 * 0-indexed residue indices where binder contact should be discouraged. All
+                 * indices must be present in crop_residues and must not overlap epitope_residues.
+                 */
+                non_binding_residues?: Array<number>;
             }
             /**
              * Per-chain specification for a ligand chain in a structure template target. The
@@ -1222,11 +1242,19 @@ export declare namespace LibraryScreenStartResponse {
             /**
              * Polymer chain residues where binder contact is desired (the epitope). Each key
              * is a chain ID of a polymer entity, each value is an array of 0-indexed residue
-             * indices.
+             * indices. Residues must not overlap non_binding_residues on the same chain.
              */
             epitope_residues?: {
                 [key: string]: Array<number>;
             };
+            /**
+             * Polymer chain residues where binder contact should be discouraged. Each key is a
+             * chain ID of a polymer entity, each value is an array of 0-indexed residue
+             * indices. Residues must not overlap epitope_residues on the same chain.
+             */
+            non_binding_residues?: {
+                [key: string]: Array<number>;
+            };
         }
         namespace NoTemplateTargetResponse {
             interface ProteinEntityResponse {
@@ -1683,7 +1711,7 @@ export declare namespace LibraryScreenStopResponse {
              * Chains selected from the uploaded structure, keyed by chain ID. Only chains
              * listed here are included in the engine run — any chains omitted from this
              * mapping are ignored. Each value defines which residues to keep, which are
-             * epitope residues, and which are flexible.
+             * epitope residues, which are non-binding residues, and which are flexible.
              */
             chain_selection: {
                 [key: string]: StructureTemplateTargetResponse.StructureTemplateTargetPolymerChainSpec | StructureTemplateTargetResponse.StructureTemplateTargetLigandChainSpec;
@@ -1705,7 +1733,8 @@ export declare namespace LibraryScreenStopResponse {
                 crop_residues: Array<number> | 'all';
                 /**
                  * 0-indexed residue indices where binder contact is desired (the epitope). All
-                 * indices must be present in crop_residues.
+                 * indices must be present in crop_residues and must not overlap
+                 * non_binding_residues.
                  */
                 epitope_residues?: Array<number>;
                 /**
@@ -1713,6 +1742,11 @@ export declare namespace LibraryScreenStopResponse {
                  * regions). All indices must be present in crop_residues.
                  */
                 flexible_residues?: Array<number>;
+                /**
+                 * 0-indexed residue indices where binder contact should be discouraged. All
+                 * indices must be present in crop_residues and must not overlap epitope_residues.
+                 */
+                non_binding_residues?: Array<number>;
             }
             /**
              * Per-chain specification for a ligand chain in a structure template target. The
@@ -1759,11 +1793,19 @@ export declare namespace LibraryScreenStopResponse {
             /**
              * Polymer chain residues where binder contact is desired (the epitope). Each key
              * is a chain ID of a polymer entity, each value is an array of 0-indexed residue
-             * indices.
+             * indices. Residues must not overlap non_binding_residues on the same chain.
              */
             epitope_residues?: {
                 [key: string]: Array<number>;
             };
+            /**
+             * Polymer chain residues where binder contact should be discouraged. Each key is a
+             * chain ID of a polymer entity, each value is an array of 0-indexed residue
+             * indices. Residues must not overlap epitope_residues on the same chain.
+             */
+            non_binding_residues?: {
+                [key: string]: Array<number>;
+            };
         }
         namespace NoTemplateTargetResponse {
             interface ProteinEntityResponse {
@@ -2343,7 +2385,7 @@ export declare namespace LibraryScreenEstimateCostParams {
          * Chains selected from the uploaded structure, keyed by chain ID. Only chains
          * listed here are included in the engine run — any chains omitted from this
          * mapping are ignored. Each value defines which residues to keep, which are
-         * epitope residues, and which are flexible.
+         * epitope residues, which are non-binding residues, and which are flexible.
          */
         chain_selection: {
             [key: string]: StructureTemplateTarget.StructureTemplateTargetPolymerChainSpec | StructureTemplateTarget.StructureTemplateTargetLigandChainSpec;
@@ -2369,7 +2411,8 @@ export declare namespace LibraryScreenEstimateCostParams {
             crop_residues: Array<number> | 'all';
             /**
              * 0-indexed residue indices where binder contact is desired (the epitope). All
-             * indices must be present in crop_residues.
+             * indices must be present in crop_residues and must not overlap
+             * non_binding_residues.
              */
             epitope_residues?: Array<number>;
             /**
@@ -2377,6 +2420,11 @@ export declare namespace LibraryScreenEstimateCostParams {
              * regions). All indices must be present in crop_residues.
              */
             flexible_residues?: Array<number>;
+            /**
+             * 0-indexed residue indices where binder contact should be discouraged. All
+             * indices must be present in crop_residues and must not overlap epitope_residues.
+             */
+            non_binding_residues?: Array<number>;
         }
         /**
          * Per-chain specification for a ligand chain in a structure template target. The
@@ -2428,11 +2476,19 @@ export declare namespace LibraryScreenEstimateCostParams {
         /**
          * Polymer chain residues where binder contact is desired (the epitope). Each key
          * is a chain ID of a polymer entity, each value is an array of 0-indexed residue
-         * indices.
+         * indices. Residues must not overlap non_binding_residues on the same chain.
          */
         epitope_residues?: {
             [key: string]: Array<number>;
         };
+        /**
+         * Polymer chain residues where binder contact should be discouraged. Each key is a
+         * chain ID of a polymer entity, each value is an array of 0-indexed residue
+         * indices. Residues must not overlap epitope_residues on the same chain.
+         */
+        non_binding_residues?: {
+            [key: string]: Array<number>;
+        };
     }
     namespace NoTemplateTarget {
         interface ProteinEntity {
@@ -2985,7 +3041,7 @@ export declare namespace LibraryScreenStartParams {
          * Chains selected from the uploaded structure, keyed by chain ID. Only chains
          * listed here are included in the engine run — any chains omitted from this
          * mapping are ignored. Each value defines which residues to keep, which are
-         * epitope residues, and which are flexible.
+         * epitope residues, which are non-binding residues, and which are flexible.
          */
         chain_selection: {
             [key: string]: StructureTemplateTarget.StructureTemplateTargetPolymerChainSpec | StructureTemplateTarget.StructureTemplateTargetLigandChainSpec;
@@ -3011,7 +3067,8 @@ export declare namespace LibraryScreenStartParams {
             crop_residues: Array<number> | 'all';
             /**
              * 0-indexed residue indices where binder contact is desired (the epitope). All
-             * indices must be present in crop_residues.
+             * indices must be present in crop_residues and must not overlap
+             * non_binding_residues.
              */
             epitope_residues?: Array<number>;
             /**
@@ -3019,6 +3076,11 @@ export declare namespace LibraryScreenStartParams {
              * regions). All indices must be present in crop_residues.
              */
             flexible_residues?: Array<number>;
+            /**
+             * 0-indexed residue indices where binder contact should be discouraged. All
+             * indices must be present in crop_residues and must not overlap epitope_residues.
+             */
+            non_binding_residues?: Array<number>;
         }
         /**
          * Per-chain specification for a ligand chain in a structure template target. The
@@ -3070,11 +3132,19 @@ export declare namespace LibraryScreenStartParams {
         /**
          * Polymer chain residues where binder contact is desired (the epitope). Each key
          * is a chain ID of a polymer entity, each value is an array of 0-indexed residue
-         * indices.
+         * indices. Residues must not overlap non_binding_residues on the same chain.
          */
         epitope_residues?: {
             [key: string]: Array<number>;
         };
+        /**
+         * Polymer chain residues where binder contact should be discouraged. Each key is a
+         * chain ID of a polymer entity, each value is an array of 0-indexed residue
+         * indices. Residues must not overlap epitope_residues on the same chain.
+         */
+        non_binding_residues?: {
+            [key: string]: Array<number>;
+        };
     }
     namespace NoTemplateTarget {
         interface ProteinEntity {

package/resources/protein/library-screen.d.ts.map

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package/resources/protein/library-screen.mjs.map

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package/resources/protein/protein.d.mts.map

@@ -1 +1 @@
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package/resources/protein/protein.d.ts.map

@@ -1 +1 @@
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package/resources/protein/protein.mjs.map

@@ -1 +1 @@
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+{"version":3,"file":"protein.mjs","sourceRoot":"","sources":["../../src/resources/protein/protein.ts"],"names":[],"mappings":"AAAA,sFAAsF;AAEtF,OAAO,EAAE,WAAW,EAAE,gCAA4B;AAClD,OAAO,KAAK,SAAS,qBAAiB;AACtC,OAAO,EACL,MAAM,GAeP,qBAAiB;AAClB,OAAO,KAAK,gBAAgB,6BAAyB;AACrD,OAAO,EACL,aAAa,GAed,6BAAyB;AAE1B;;GAEG;AACH,MAAM,OAAO,OAAQ,SAAQ,WAAW;IAAxC;;QACE,WAAM,GAAqB,IAAI,SAAS,CAAC,MAAM,CAAC,IAAI,CAAC,OAAO,CAAC,CAAC;QAC9D,kBAAa,GAAmC,IAAI,gBAAgB,CAAC,aAAa,CAAC,IAAI,CAAC,OAAO,CAAC,CAAC;IACnG,CAAC;CAAA;AAED,OAAO,CAAC,MAAM,GAAG,MAAM,CAAC;AACxB,OAAO,CAAC,aAAa,GAAG,aAAa,CAAC"}

package/resources/protein.d.mts.map

@@ -1 +1 @@
-{"version":3,"file":"protein.d.mts","sourceRoot":"","sources":["../src/resources/protein.ts"],"names":[],"mappings":""}
+{"version":3,"file":"protein.d.mts","sourceRoot":"","sources":["../src/resources/protein.ts"],"names":[],"mappings":"AAEA,oCAAgC"}

package/resources/protein.d.ts.map

@@ -1 +1 @@
-{"version":3,"file":"protein.d.ts","sourceRoot":"","sources":["../src/resources/protein.ts"],"names":[],"mappings":""}
+{"version":3,"file":"protein.d.ts","sourceRoot":"","sources":["../src/resources/protein.ts"],"names":[],"mappings":"AAEA,mCAAgC"}

package/resources/protein.mjs.map

@@ -1 +1 @@
-{"version":3,"file":"protein.mjs","sourceRoot":"","sources":["../src/resources/protein.ts"],"names":[],"mappings":"AAAA,sFAAsF"}
+{"version":3,"file":"protein.mjs","sourceRoot":"","sources":["../src/resources/protein.ts"],"names":[],"mappings":"AAAA,sFAAsF;AAEtF,oCAAgC"}

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

@@ -893,6 +893,10 @@ export interface DesignListResultsResponse {
      * SMILES string of the designed molecule
      */
     smiles: string;
+    /**
+     * Tier 1 ADME summary values for this molecule.
+     */
+    adme?: DesignListResultsResponse.Adme;
     /**
      * Warnings about potential quality issues with this result.
      */
@@ -962,6 +966,23 @@ export declare namespace DesignListResultsResponse {
          */
         structure_confidence: number;
     }
+    /**
+     * Tier 1 ADME summary values for this molecule.
+     */
+    interface Adme {
+        /**
+         * Lipophilicity score from the internal LogD prediction.
+         */
+        lipophilicity: number;
+        /**
+         * Permeability score for this molecule.
+         */
+        permeability: number;
+        /**
+         * Solubility judgement for this molecule.
+         */
+        solubility: 'high-confidence' | 'medium-confidence' | 'high-risk';
+    }
     /**
      * A warning about a potential quality issue with a result
      */