mf-parser - npm Package Compare versions

Comparing version 2.1.0 to 2.2.0

lib/index.js

@@ -823,8 +823,17 @@ 'use strict';
   result.charge = 0;
+  result.unsaturation = 0;
+  result.atoms = {};
   result.mf = result.parts.map((a) => a.mf).join('.');
-  result.parts.forEach((a) => {
-    result.mass += a.mass;
-    result.monoisotopicMass += a.monoisotopicMass;
-    result.charge += a.charge;
-  });
+  for (const part of result.parts) {
+    result.mass += part.mass;
+    result.monoisotopicMass += part.monoisotopicMass;
+    result.charge += part.charge;
+    result.unsaturation += part.unsaturation;
+    for (const atom in part.atoms) {
+      if (!result.atoms[atom]) {
+        result.atoms[atom] = 0;
+      }
+      result.atoms[atom] += part.atoms[atom];
+    }
+  }
   return result;
@@ -831,0 +840,0 @@ }

package.json

 {
   "name": "mf-parser",
-  "version": "2.1.0",
+  "version": "2.2.0",
   "description": "Parse a molecular formula",
@@ -24,5 +24,5 @@ "main": "lib/index.js",
     "atom-sorter": "^2.0.0",
-    "chemical-elements": "^2.0.0",
+    "chemical-elements": "^2.0.1",
     "chemical-groups": "^2.1.0",
-    "mf-utilities": "^2.0.1"
+    "mf-utilities": "^2.0.2"
   },
@@ -32,3 +32,3 @@ "devDependencies": {
   },
-  "gitHead": "5dbfd516cc7f0aa51bca03f1e2384775b047db8a"
+  "gitHead": "91eb5af24bbad5cde6f018447f50552140253c2f"
 }

README.md

@@ -37,2 +37,6 @@ # mf-parser
 
+## Aromaticity index
+
+https://dx.doi.org/10.1002/rcm.2386
+
 ## License
@@ -39,0 +43,0 @@

src/__tests__/MF.test.js

@@ -32,2 +32,49 @@ import { MF } from '..';
 
+  it('C.C', () => {
+    let mf = new MF('C.C');
+    let parts = mf.toParts();
+
+    expect(parts).toStrictEqual([
+      [{ kind: 'atom', value: 'C', multiplier: 1 }],
+      [{ kind: 'atom', value: 'C', multiplier: 1 }],
+    ]);
+
+    let newMF = mf.toMF();
+    expect(newMF).toBe('C . C');
+
+    mf.canonize();
+    let html = mf.toHtml();
+
+    expect(html).toBe('C • C');
+
+    let info = mf.getInfo();
+
+    expect(info).toStrictEqual({
+      parts: [
+        {
+          mass: 12.010735896735248,
+          monoisotopicMass: 12,
+          charge: 0,
+          mf: 'C',
+          atoms: { C: 1 },
+          unsaturation: 2,
+        },
+        {
+          mass: 12.010735896735248,
+          monoisotopicMass: 12,
+          charge: 0,
+          mf: 'C',
+          atoms: { C: 1 },
+          unsaturation: 2,
+        },
+      ],
+      monoisotopicMass: 24,
+      mass: 24.021471793470496,
+      charge: 0,
+      unsaturation: 4,
+      atoms: { C: 2 },
+      mf: 'C.C',
+    });
+  });
+
   it('[11C][11C]', () => {
@@ -162,2 +209,4 @@ let mf = new MF('[11C][11C]');
       charge: 0,
+      unsaturation: 0,
+      atoms: { C: 6, H: 16, N: 1, Cl: 1 },
       mf: 'C6H15N.HCl',
@@ -164,0 +213,0 @@ });

src/util/getInfo.js

@@ -35,8 +35,17 @@ import {
   result.charge = 0;
+  result.unsaturation = 0;
+  result.atoms = {};
   result.mf = result.parts.map((a) => a.mf).join('.');
-  result.parts.forEach((a) => {
-    result.mass += a.mass;
-    result.monoisotopicMass += a.monoisotopicMass;
-    result.charge += a.charge;
-  });
+  for (const part of result.parts) {
+    result.mass += part.mass;
+    result.monoisotopicMass += part.monoisotopicMass;
+    result.charge += part.charge;
+    result.unsaturation += part.unsaturation;
+    for (const atom in part.atoms) {
+      if (!result.atoms[atom]) {
+        result.atoms[atom] = 0;
+      }
+      result.atoms[atom] += part.atoms[atom];
+    }
+  }
   return result;
@@ -43,0 +52,0 @@ }

New alerts

License Policy Violation

License

This package is not allowed per your license policy. Review the package's license to ensure compliance.

Found 1 instance in 1 package

Fixed alerts

License Policy Violation

License

This package is not allowed per your license policy. Review the package's license to ensure compliance.

Found 1 instance in 1 package

Improved metrics

Total package byte prevSize

111739

increased by1.49%

Lines of code

3762

increased by1.62%

Number of lines in readme file

49

increased by8.89%

Dependency changes

• Updatedchemical-elements@^2.0.1

• Updatedmf-utilities@^2.0.2