openchemlib-extended - npm Package Compare versions

Comparing version 2.1.3 to 2.1.4

lib/db/DB.js

@@ -13,2 +13,3 @@ 'use strict';
 module.exports = function (OCL) {
+    var cHelperRings = OCL.Molecule.cHelperRings;
     var Molecule = OCL.Molecule;
@@ -63,3 +64,3 @@
                 // ensure helper arrays needed for substructure search
-                molecule.ensureHelperArrays(3);
+                molecule.ensureHelperArrays(cHelperRings);
                 var molecularFormula = void 0;
@@ -141,2 +142,3 @@ if (!molecule.index) {
                 var needReset = false;
+
                 if (!query.isFragment()) {
@@ -147,4 +149,5 @@ needReset = true;
 
+                var queryMW = getMW(query);
+
                 var queryIndex = query.getIndex();
-                var queryMW = query.getMolecularFormula().relativeWeight;
                 var searcher = this.getSearcher();
@@ -179,3 +182,4 @@
                 var queryIndex = query.getIndex();
-                var queryMW = query.getMolecularFormula().relativeWeight;
+
+                var queryMW = getMW(query);
                 var queryIDCode = query.getIDCode();
@@ -296,2 +300,8 @@
     return MoleculeDB;
-};
+};
+
+function getMW(query) {
+    var copy = query.getCompactCopy();
+    copy.setFragment(false);
+    return copy.getMolecularFormula().relativeWeight;
+}

package.json

 {
   "name": "openchemlib-extended",
-  "version": "2.1.3",
+  "version": "2.1.4",
   "description": "Openchemlib extended",
@@ -5,0 +5,0 @@ "keywords": [

No alert changes

Improved metrics

Total package byte prevSize

55731

increased by0.28%

Lines of code

1193

increased by0.51%

No dependency changes