openchemlib-extended - npm Package Compare versions

Comparing version 1.5.0 to 1.8.0

package.json

 {
   "name": "openchemlib-extended",
-  "version": "1.5.0",
+  "version": "1.8.0",
   "description": "Openchemlib extended",
@@ -5,0 +5,0 @@ "keywords": [

README.md

@@ -34,7 +34,11 @@ # openchemlib-extended
 
-### getGroupedDiastereotopicAtomIDs()
+### getGroupedDiastereotopicAtomIDs(options)
 
-Return an array containing the all the different diastereotopic atoms in the molecule with the occurence of each of them.
+Returns an array containing all the different diastereotopic atoms in the molecule with the occurence of each of them.
 It may be usefull to first create the implicite hydrogens before using the method ``Molecule.addImplicitHydrogens()```.
 
+options:
+* atomLabel: filter to show only a specific atom (default: '')
+
+
 ### toDiastereotopicSVG(options)
@@ -49,2 +53,19 @@
 
+### getGroupedHOSECodes(options)
+
+Returns an extended groupedDiastereotopicID with hoses
+
+options:
+* atomLabel: filter to show only a specific atom (default: '')
+
+
+### toVisualizerMolfile
+
+### getNumberOfAtoms
+
+### getExtendedDiastereotopicAtomIDs
+
+Return an array of explicit hydrogens added molecule of diastereotopicAtomIDs.
+Extra information like the diastereotopicIDs of the molecule are added
+
 ## License
@@ -51,0 +72,0 @@

src/extend/getGroupedDiastereotopicAtomIDs.js

 'use strict';
 
-module.exports = function getGroupedDiastereotopicAtomIDs() {
-    var diaIDs=this.getDiastereotopicAtomIDs();
+module.exports = function getGroupedDiastereotopicAtomIDs(options) {
+    var options=options || {};
+    var label=options.atomLabel;
+
+    var diaIDs=this.getDiastereotopicAtomIDs(options);
     var diaIDsObject={};
 
     for (var i=0; i<diaIDs.length; i++) {
-        var diaID=diaIDs[i];
-        if (! diaIDsObject[diaID]) {
-            diaIDsObject[diaID]={
-                counter:1,
-                atom: [i],
-                oclID: diaID,
-                _highlight: [diaID]
+        if (! label || this.getAtomLabel(i)===label) {
+            var diaID=diaIDs[i];
+            if (! diaIDsObject[diaID]) {
+                diaIDsObject[diaID]={
+                    counter:1,
+                    atoms: [i],
+                    oclID: diaID,
+                    atomLabel: this.getAtomLabel(i),
+                    _highlight: [diaID]
+                }
+            } else {
+                diaIDsObject[diaID].counter++;
+                diaIDsObject[diaID].atoms.push(i);
             }
-        } else {
-            diaIDsObject[diaID].counter++;
-            diaIDsObject[diaID].atom.push(i);
         }
@@ -20,0 +26,0 @@ }

src/extend/getGroupedHOSECodes.js

@@ -6,3 +6,4 @@ 'use strict';
 module.exports = function getGroupedHOSECodes(options) {
-    var diaIDs=this.getGroupedDiastereotopicAtomIDs();
+    var options=options || {};
+    var diaIDs=this.getGroupedDiastereotopicAtomIDs(options);
     diaIDs.forEach(function(diaID) {
@@ -9,0 +10,0 @@ var hoses=Util.getHoseCodesFromDiastereotopicID(diaID.oclID, options);

src/extend/getNumberOfAtoms.js

 'use strict';
 
-module.exports = function getNumberOfAtoms(label) {
+module.exports = function getNumberOfAtoms(options) {
+    var options=options || {};
+    var label=options.atomLabel;
     var mf = this.getMolecularFormula().formula;
@@ -5,0 +7,0 @@ var parts = mf.split(/(?=[A-Z])/);

src/extend/toDiastereotopicSVG.js

 'use strict';
 
 module.exports = function toDiastereotopicSVG(options) {
-    options=options || {};
+    var options=options || {};
     var width=options.width||300;
@@ -6,0 +6,0 @@ var height=options.width||200;

src/extend/toVisualizerMolfile.js

@@ -9,3 +9,3 @@ 'use strict';
     diaIDs.forEach(function(diaID) {
-        atoms[diaID.oclID]=diaID.atom;
+        atoms[diaID.oclID]=diaID.atoms;
         highlight.push(diaID.oclID);
@@ -12,0 +12,0 @@ })

src/index.js

@@ -12,2 +12,3 @@ 'use strict';
 OCL.Molecule.prototype.getGroupedDiastereotopicAtomIDs = require('./extend/getGroupedDiastereotopicAtomIDs');
+OCL.Molecule.prototype.getExtendedDiastereotopicAtomIDs = require('./extend/getExtendedDiastereotopicAtomIDs');
 OCL.Molecule.prototype.toVisualizerMolfile = require('./extend/toVisualizerMolfile');
@@ -14,0 +15,0 @@ OCL.Molecule.prototype.getGroupedHOSECodes = require('./extend/getGroupedHOSECodes');

Fixed alerts

New author

Supply chain risk

A new npm collaborator published a version of the package for the first time. New collaborators are usually benign additions to a project, but do indicate a change to the security surface area of a package.

Found 1 instance in 1 package

Improved metrics

Total package byte prevSize

19325

increased by10.37%

Number of package files

16

increased by6.67%

Lines of code

424

increased by9%

Number of lines in readme file

81

increased by35%

Number of medium supply chain risk alerts

0

decreased by-100%

No dependency changes