boltz-api 0.30.4 → 0.35.3

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

@@ -262,10 +262,10 @@ 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 +277,6 @@ 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
@@ -893,6 +882,10 @@ 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 +955,23 @@ 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
      */
@@ -1125,10 +1135,10 @@ 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
                      */
@@ -1140,17 +1150,6 @@ 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
@@ -1770,10 +1769,10 @@ 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
                      */
@@ -1785,17 +1784,6 @@ 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
@@ -2367,10 +2355,10 @@ 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
                  */
@@ -2382,17 +2370,6 @@ 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
@@ -2941,10 +2918,10 @@ 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
                  */
@@ -2956,17 +2933,6 @@ 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

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

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package/resources/small-molecule/design.mjs.map

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

@@ -1 +1 @@
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+{"version":3,"file":"index.d.mts","sourceRoot":"","sources":["../../src/resources/small-molecule/index.ts"],"names":[],"mappings":"AAEA,OAAO,EACL,MAAM,EACN,KAAK,sBAAsB,EAC3B,KAAK,kBAAkB,EACvB,KAAK,wBAAwB,EAC7B,KAAK,0BAA0B,EAC/B,KAAK,yBAAyB,EAC9B,KAAK,mBAAmB,EACxB,KAAK,kBAAkB,EACvB,KAAK,oBAAoB,EACzB,KAAK,gBAAgB,EACrB,KAAK,wBAAwB,EAC7B,KAAK,uBAAuB,EAC5B,KAAK,iBAAiB,EACtB,KAAK,6BAA6B,EAClC,KAAK,oCAAoC,GAC1C,qBAAiB;AAClB,OAAO,EACL,aAAa,EACb,KAAK,6BAA6B,EAClC,KAAK,yBAAyB,EAC9B,KAAK,+BAA+B,EACpC,KAAK,iCAAiC,EACtC,KAAK,gCAAgC,EACrC,KAAK,0BAA0B,EAC/B,KAAK,yBAAyB,EAC9B,KAAK,2BAA2B,EAChC,KAAK,uBAAuB,EAC5B,KAAK,+BAA+B,EACpC,KAAK,8BAA8B,EACnC,KAAK,wBAAwB,EAC7B,KAAK,oCAAoC,EACzC,KAAK,2CAA2C,GACjD,6BAAyB;AAC1B,OAAO,EAAE,aAAa,EAAE,6BAAyB"}

package/resources/small-molecule/index.d.ts.map

@@ -1 +1 @@
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package/resources/small-molecule/index.mjs.map

@@ -1 +1 @@
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+{"version":3,"file":"index.mjs","sourceRoot":"","sources":["../../src/resources/small-molecule/index.ts"],"names":[],"mappings":"AAAA,sFAAsF;AAEtF,OAAO,EACL,MAAM,GAeP,qBAAiB;AAClB,OAAO,EACL,aAAa,GAed,6BAAyB;AAC1B,OAAO,EAAE,aAAa,EAAE,6BAAyB"}

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

@@ -252,10 +252,10 @@ export declare namespace LibraryScreenRetrieveResponse {
                  * 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
                      */
@@ -267,17 +267,6 @@ export declare namespace LibraryScreenRetrieveResponse {
                      */
                     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
@@ -919,6 +908,10 @@ export interface LibraryScreenListResultsResponse {
      * SMILES string of the screened molecule
      */
     smiles: string;
+    /**
+     * Tier 1 ADME summary values for this molecule.
+     */
+    adme?: LibraryScreenListResultsResponse.Adme;
     /**
      * Client-provided identifier for this molecule, if provided
      */
@@ -992,6 +985,23 @@ export declare namespace LibraryScreenListResultsResponse {
          */
         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
      */
@@ -1148,10 +1158,10 @@ export declare namespace LibraryScreenStartResponse {
                  * 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
                      */
@@ -1163,17 +1173,6 @@ export declare namespace LibraryScreenStartResponse {
                      */
                     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
@@ -1804,10 +1803,10 @@ export declare namespace LibraryScreenStopResponse {
                  * 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
                      */
@@ -1819,17 +1818,6 @@ export declare namespace LibraryScreenStopResponse {
                      */
                     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
@@ -2426,10 +2414,10 @@ export declare namespace LibraryScreenEstimateCostParams {
              * 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
                  */
@@ -2441,17 +2429,6 @@ export declare namespace LibraryScreenEstimateCostParams {
                  */
                 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
@@ -3007,10 +2984,10 @@ export declare namespace LibraryScreenStartParams {
              * 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
                  */
@@ -3022,17 +2999,6 @@ export declare namespace LibraryScreenStartParams {
                  */
                 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