mf-finder - npm Package Compare versions

Comparing version 1.4.0 to 1.4.1

package.json

 {
   "name": "mf-finder",
-  "version": "1.4.0",
+  "version": "1.4.1",
   "description": "Find a molecular formula from a monoisotopic mass",
@@ -27,3 +27,3 @@ "main": "src/index.js",
   },
-  "gitHead": "988291b8d79f39fc2074f384845dd5878dea19fd"
+  "gitHead": "e4ecee35a3769aa536b1d334de748deb5b8aefd8"
 }

src/__tests__/mfFinder.test.js

@@ -147,2 +147,16 @@ 'use strict';
 
+  it('ethylbenzene with uniqueMF', async () => {
+    let result1 = await findMFs(519.127524, {
+      ranges: 'C0-100 H0-200 N0-20 O0-20 F0-3',
+      allowNeutral: true,
+      uniqueMFs: false,
+    });
+    let result2 = await findMFs(519.127524, {
+      ranges: 'C0-100 H0-200 N0-20 O0-20 F0-3',
+      allowNeutral: true,
+      uniqueMFs: true,
+    });
+    expect(result1.mfs).toHaveLength(result2.mfs.length);
+  });
+
   it('ethane with groups in parenthesis and uniqueMF', async () => {
@@ -149,0 +163,0 @@ let result = await findMFs(30.04695, {

src/index.js

@@ -174,4 +174,4 @@ 'use strict';
           if (result.mfs.length > 2 * limit) {
+            if (uniqueMFs) ensureUniqueMF(result);
             result.mfs.sort((a, b) => Math.abs(a.ms.ppm) - Math.abs(b.ms.ppm));
-            if (uniqueMFs) ensureUniqueMF(result);
             result.mfs.length = limit;
@@ -213,4 +213,4 @@ }
 
+  if (uniqueMFs) ensureUniqueMF(result);
   result.mfs.sort((a, b) => Math.abs(a.ms.ppm) - Math.abs(b.ms.ppm));
-  if (uniqueMFs) ensureUniqueMF(result);
   if (result.mfs.length > limit) {
@@ -229,2 +229,3 @@ result.mfs.length = limit;
 function ensureUniqueMF(result) {
+  result.mfs.sort((a, b) => a.em - b.em);
   let previousEM = 0;
@@ -240,2 +241,3 @@ let bestCounts = [];
       for (let i = 0; i < current.currentCounts.length; i++) {
+        // better priority ???
         if (current.currentCounts[i] > bestCounts[i]) {
@@ -252,4 +254,2 @@ mfs.pop();
       }
-
-      // better priority ???
     }
@@ -256,0 +256,0 @@ }

No alert changes

Improved metrics

Total package byte prevSize

33918

increased by1.37%

Lines of code

974

increased by1.46%

No dependency changes