nmr-predictor - npm Package Compare versions

Comparing version 0.0.2 to 0.0.3

package.json

 {
   "name": "nmr-predictor",
-  "version": "0.0.2",
+  "version": "0.0.3",
   "description": "NMR chemical shift predictor",
@@ -29,3 +29,3 @@ "keywords": [],
   "dependencies": {
-    "openchemlib-extended": "1.9.0",
+    "openchemlib-extended": "1.9.1",
     "ml-matrix": "^1.1.2",
@@ -32,0 +32,0 @@ "new-array": "^1.0.0"

src/index.js

@@ -27,13 +27,30 @@ 'use strict'
         }
-
+        var prediction;
         if(typeof this.db === "object") {
-            return this._askErno(mol, param1);
+            prediction = this._askErno(mol, param1);
         }
         if(this.db === "spinus") {
             //The molfile whitout hydrogens
-            return this._fromSpinus(mol, param1, param2);
+            prediction = this._fromSpinus(mol, param1, param2);
         }
         if(this.db === "nmrshiftdb2") {
-            return this._fromNnmrshiftdb2(mol, param1);
+            prediction = this._fromNnmrshiftdb2(mol, param1);
         }
+
+        if(param1 && param1.group||param2 && param2.group){
+            prediction.sort(function(a, b) {
+                if(a.diaIDs[0] < b.diaIDs[0]) return -1;
+                if(a.diaIDs[0] > b.diaIDs[0]) return 1;
+                return 0;
+            });
+            for(var i = prediction.length-2; i >= 0; i--){
+                if(prediction[i].diaIDs[0]===prediction[i+1].diaIDs[0]){
+                    prediction[i].integral+=prediction[i+1].integral;
+                    prediction[i].atomIDs=prediction[i].atomIDs.concat(prediction[i+1].atomIDs);
+                    prediction.splice(i+1,1);
+                }
+            }
+        }
+
+        return prediction;
     }
@@ -40,0 +57,0 @@

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

20875

increased by81.02%

Number of package files

6

increased by20%

Lines of code

466

increased by107.11%

Number of medium supply chain risk alerts

0

decreased by-100%

Dependency changes

• + Addedis-any-array@2.0.1(transitive)

• + Addedml-array-max@1.2.4(transitive)

• + Addedml-array-min@1.2.3(transitive)

• + Addedml-array-rescale@1.3.7(transitive)

• + Addedml-array-utils@0.3.0(transitive)

• + Addedml-floyd-warshall@1.0.4(transitive)

• + Addedml-matrix@2.3.06.12.0(transitive)

• + Addedopenchemlib-extended@1.9.1(transitive)

• - Removedopenchemlib-extended@1.9.0(transitive)

• Updatedopenchemlib-extended@1.9.1