openchemlib-utils - npm Package Compare versions

Comparing version 4.2.0 to 4.2.1

lib-esm/hose/getHoseCodesAndInfo.d.ts

@@ -23,3 +23,3 @@ /**
     hoses: any[];
-    diaIDs: any[];
+    diaIDs: any[] | undefined;
     moleculeWithHydrogens: import("openchemlib").Molecule;
@@ -26,0 +26,0 @@ distanceMatrix: any[];

lib-esm/hose/getHoseCodesAndInfo.js

@@ -21,3 +21,3 @@ import { ensureHeterotopicChiralBonds } from '../diastereotopic/ensureHeterotopicChiralBonds.js';
 export function getHoseCodesAndInfo(molecule, options = {}) {
-    const { minSphereSize, maxSphereSize, calculateDiastereotopicIDs } = options;
+    const { minSphereSize, maxSphereSize, calculateDiastereotopicIDs = true, } = options;
     const { Molecule } = molecule.getOCL();
@@ -63,3 +63,3 @@ molecule = molecule.getCompactCopy();
         hoses,
-        diaIDs,
+        diaIDs: calculateDiastereotopicIDs ? diaIDs : undefined,
         moleculeWithHydrogens: molecule,
@@ -66,0 +66,0 @@ distanceMatrix,

lib/hose/getHoseCodesAndInfo.d.ts

@@ -23,3 +23,3 @@ /**
     hoses: any[];
-    diaIDs: any[];
+    diaIDs: any[] | undefined;
     moleculeWithHydrogens: import("openchemlib").Molecule;
@@ -26,0 +26,0 @@ distanceMatrix: any[];

lib/hose/getHoseCodesAndInfo.js

@@ -24,3 +24,3 @@ "use strict";
 function getHoseCodesAndInfo(molecule, options = {}) {
-    const { minSphereSize, maxSphereSize, calculateDiastereotopicIDs } = options;
+    const { minSphereSize, maxSphereSize, calculateDiastereotopicIDs = true, } = options;
     const { Molecule } = molecule.getOCL();
@@ -66,3 +66,3 @@ molecule = molecule.getCompactCopy();
         hoses,
-        diaIDs,
+        diaIDs: calculateDiastereotopicIDs ? diaIDs : undefined,
         moleculeWithHydrogens: molecule,
@@ -69,0 +69,0 @@ distanceMatrix,

package.json

 {
   "name": "openchemlib-utils",
-  "version": "4.2.0",
+  "version": "4.2.1",
   "description": "Various utilities that extends openchemlib-js like HOSE codes or diastereotopic IDs",
@@ -5,0 +5,0 @@ "main": "./lib/index.js",

src/hose/getHoseCodesAndInfo.js

@@ -23,3 +23,7 @@ import { ensureHeterotopicChiralBonds } from '../diastereotopic/ensureHeterotopicChiralBonds.js';
 export function getHoseCodesAndInfo(molecule, options = {}) {
-  const { minSphereSize, maxSphereSize, calculateDiastereotopicIDs } = options;
+  const {
+    minSphereSize,
+    maxSphereSize,
+    calculateDiastereotopicIDs = true,
+  } = options;
   const { Molecule } = molecule.getOCL();
@@ -36,3 +40,2 @@ molecule = molecule.getCompactCopy();
   const symmetryRanks = getSymmetryRanks(molecule);
-
   const cache = {};
@@ -49,3 +52,2 @@ const hoses = [];
     }
-
     const tempMolecule = molecule.getCompactCopy();
@@ -77,3 +79,3 @@ tagAtom(tempMolecule, i);
     hoses,
-    diaIDs,
+    diaIDs: calculateDiastereotopicIDs ? diaIDs : undefined,
     moleculeWithHydrogens: molecule,
@@ -80,0 +82,0 @@ distanceMatrix,

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Total package byte prevSize

819678

increased by0.04%

Lines of code

11731

increased by0.03%

Number of medium supply chain risk alerts

0

decreased by-100%

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