openchemlib-extended - npm Package Compare versions

Comparing version 1.14.3 to 1.14.4

package.json

 {
   "name": "openchemlib-extended",
-  "version": "1.14.3",
+  "version": "1.14.4",
   "description": "Openchemlib extended",
@@ -5,0 +5,0 @@ "keywords": [

README.md

@@ -90,4 +90,14 @@ # openchemlib-extended
 * mass: put the rounded mass on the diagonal (default: false)
+* atomicNo: put the atomic number on the diagonal (default: false)
 
+Example using npm:
+```
+var OCLE = require('openchemlib-extended');
+var molecule = OCLE.Molecule.fromSmiles('c1ccccc1');
+var matrix = molecule.getConnectivityMatrix({mass: true, sdt: true});
+console.log(matrix);
+```
 
+
+
 ### getMF()
@@ -94,0 +104,0 @@

src/extend/getConnectivityMatrix.js

@@ -5,7 +5,7 @@ 'use strict';
 
-module.exports = function getConnectivityMatrix(options={}) {
-    var {
-        sdt,
-        mass
-    } = options;
+module.exports = function getConnectivityMatrix(options) {
+    var options = options || {};
+    var sdt=options.sdt;
+    var mass=options.mass;
+    var atomicNo=options.atomicNo;
 
@@ -17,3 +17,8 @@ this.ensureHelperArrays(OCL.Molecule.cHelperNeighbours);
         result[i]=new Array(nbAtoms).fill(0);
-        result[i][i]=(mass) ? OCL.Molecule.cRoundedMass[this.getAtomicNo(i)] : 1;
+        if (atomicNo) {
+            result[i][i]=this.getAtomicNo(i);
+        } else {
+            result[i][i]=(mass) ? OCL.Molecule.cRoundedMass[this.getAtomicNo(i)] : 1;
+        }
+        
     }
@@ -20,0 +25,0 @@

No alert changes

Improved metrics

Total package byte prevSize

225969

increased by0.2%

Lines of code

926

increased by0.43%

Number of lines in readme file

120

increased by9.09%

No dependency changes