mf-generator - npm Package Compare versions

Comparing version 0.8.0 to 0.9.1

package.json

 {
   "name": "mf-generator",
-  "version": "0.8.0",
+  "version": "0.9.1",
   "description": "",
@@ -21,9 +21,9 @@ "main": "src/index.js",
   "dependencies": {
-    "chemical-elements": "^0.7.0",
-    "mf-finder": "^0.8.0",
-    "mf-matcher": "^0.8.0",
-    "mf-parser": "^0.8.0",
-    "mf-utilities": "^0.8.0",
+    "chemical-elements": "^0.9.1",
+    "mf-finder": "^0.9.1",
+    "mf-matcher": "^0.9.1",
+    "mf-parser": "^0.9.1",
+    "mf-utilities": "^0.9.1",
     "sum-object-keys": "^1.0.2"
   }
 }

src/__tests__/generateMFs.test.js

@@ -5,3 +5,3 @@ 'use strict';
 
-test('generateMFs from array of array with comment', function() {
+test('generateMFs from array of array with comment', function () {
   var mfsArray = [['C', 'H$YY'], [], [''], ['Cl', 'Br$XX']];
@@ -14,9 +14,9 @@ var result = generateMFs(mfsArray);
 
-test('generateMFs from array of string with empty', function() {
+test('generateMFs from array of string with empty', function () {
   var mfsArray = ['C,H,', 'Cl,Br'];
-  var result = generateMFs(mfsArray).map(entry => entry.mf);
-  expect(result).toEqual(['Cl', 'HCl', 'CCl', 'Br', 'HBr', 'CBr']);
+  var result = generateMFs(mfsArray).map((entry) => entry.mf);
+  expect(result).toStrictEqual(['Cl', 'HCl', 'CCl', 'Br', 'HBr', 'CBr']);
 });
 
-test('generateMFs from array of string with comment', function() {
+test('generateMFs from array of string with comment', function () {
   var mfsArray = ['C.H.O', '+,++', ['Cl', 'Br$XX']];
@@ -28,28 +28,24 @@ var result = generateMFs(mfsArray).sort((a, b) => a.em - b.em);
 
-test(
-    'generateMFs from  array of string with some range and non range',
-    function() {
-      var mfsArray = ['CN0-2'];
-      var result = generateMFs(mfsArray);
-      expect(result[0].mf).toBe('C');
-      expect(result[1].mf).toBe('CN');
-      expect(result[2].mf).toBe('CN2');
-      expect(result).toHaveLength(3);
-    });
+test('generateMFs from  array of string with some range and non range', function () {
+  var mfsArray = ['CN0-2'];
+  var result = generateMFs(mfsArray);
+  expect(result[0].mf).toBe('C');
+  expect(result[1].mf).toBe('CN');
+  expect(result[2].mf).toBe('CN2');
+  expect(result).toHaveLength(3);
+});
 
-test(
-    'From array of string with some range and non range CN0-2O00-1K',
-    function() {
-      var mfsArray = ['CN0-2O00-1K'];
-      var result = generateMFs(mfsArray);
-      expect(result[0].mf).toBe('CK');
-      expect(result[1].mf).toBe('CKN');
-      expect(result[2].mf).toBe('CKO');
-      expect(result[3].mf).toBe('CKN2');
-      expect(result[4].mf).toBe('CKNO');
-      expect(result[5].mf).toBe('CKN2O');
-      expect(result).toHaveLength(6);
-    });
+test('From array of string with some range and non range CN0-2O00-1K', function () {
+  var mfsArray = ['CN0-2O00-1K'];
+  var result = generateMFs(mfsArray);
+  expect(result[0].mf).toBe('CK');
+  expect(result[1].mf).toBe('CKN');
+  expect(result[2].mf).toBe('CKO');
+  expect(result[3].mf).toBe('CKN2');
+  expect(result[4].mf).toBe('CKNO');
+  expect(result[5].mf).toBe('CKN2O');
+  expect(result).toHaveLength(6);
+});
 
-test('From array of string with some range and non range NaK0-2', function() {
+test('From array of string with some range and non range NaK0-2', function () {
   var mfsArray = ['NaK0-2'];
@@ -63,19 +59,17 @@ var result = generateMFs(mfsArray);
 
-test(
-    'From array of string with some range and non range C(Me(N2))0-2(CH3)0-1K',
-    function() {
-      var mfsArray = ['C(Me(N2))0-2(CH3)0-1K'];
-      var result = generateMFs(mfsArray, {canonizeMF: false, uniqueMFs: false});
-      expect(result[0].mf).toBe('CK');
-      expect(result[1].mf).toBe('C(CH3)K');
-      expect(result[2].mf).toBe('C(Me(N2))K');
-      expect(result[3].mf).toBe('C(Me(N2))(CH3)K');
-      expect(result[4].mf).toBe('C(Me(N2))2K');
-      expect(result[5].mf).toBe('C(Me(N2))2(CH3)K');
-      expect(result).toHaveLength(6);
-    });
+test('From array of string with some range and non range C(Me(N2))0-2(CH3)0-1K', function () {
+  var mfsArray = ['C(Me(N2))0-2(CH3)0-1K'];
+  var result = generateMFs(mfsArray, { canonizeMF: false, uniqueMFs: false });
+  expect(result[0].mf).toBe('CK');
+  expect(result[1].mf).toBe('C(CH3)K');
+  expect(result[2].mf).toBe('C(Me(N2))K');
+  expect(result[3].mf).toBe('C(Me(N2))(CH3)K');
+  expect(result[4].mf).toBe('C(Me(N2))2K');
+  expect(result[5].mf).toBe('C(Me(N2))2(CH3)K');
+  expect(result).toHaveLength(6);
+});
 
-test('From array of string with some range', function() {
+test('From array of string with some range', function () {
   var mfsArray = ['C1-3N0-2Cl0-0BrO1-1.C2-3H3-4', ['C', 'O']];
-  var result = generateMFs(mfsArray, {canonizeMF: true});
+  var result = generateMFs(mfsArray, { canonizeMF: true });
   expect(result[0].mf).toBe('C3H3');
@@ -85,3 +79,3 @@ expect(result).toHaveLength(26);
 
-test('From array of string chem em and msem', function() {
+test('From array of string chem em and msem', function () {
   var mfsArray = ['C0-2.O', ['+', '(-)', '++', '(--)']];
@@ -95,3 +89,3 @@
 
-test('From array of string to large array', function() {
+test('From array of string to large array', function () {
   var mfsArray = ['C0-100', 'O0-100'];
@@ -102,34 +96,37 @@ var result = generateMFs(mfsArray);
 
-test('From array of string to large array and filter', function() {
+test('From array of string to large array and filter', function () {
   var mfsArray = ['C0-100', 'O0-100'];
-  var result = generateMFs(mfsArray, {filter: {minEM: 0.1, maxEM: 13}});
+  var result = generateMFs(mfsArray, { filter: { minEM: 0.1, maxEM: 13 } });
   expect(result).toHaveLength(1);
 });
 
-test('From array of string to large array and filter unsaturation', function() {
+test('From array of string to large array and filter unsaturation', function () {
   var mfsArray = ['C0-100', 'H0-100'];
-  var result =
-      generateMFs(mfsArray, {filter: {unsaturation: {min: 0, max: 1}}});
+  var result = generateMFs(mfsArray, {
+    filter: { unsaturation: { min: 0, max: 1 } }
+  });
   expect(result).toHaveLength(151);
 });
 
-test(
-    'From array of string to large array and filter unsaturation min/max and integer unsaturation',
-    function() {
-      var mfsArray = ['C0-100', 'H0-100'];
-      var result = generateMFs(
-          mfsArray,
-          {filter: {unsaturation: {min: 0, max: 1, onlyInteger: true}}});
-      expect(result).toHaveLength(101);
-    });
+test('From array of string to large array and filter unsaturation min/max and integer unsaturation', function () {
+  var mfsArray = ['C0-100', 'H0-100'];
+  var result = generateMFs(mfsArray, {
+    filter: { unsaturation: { min: 0, max: 1, onlyInteger: true } }
+  });
+  expect(result).toHaveLength(101);
+});
 
-test('Combine with ionizations', function() {
-  var result = generateMFs(['C1-2'], {ionizations: 'H+,Na+,H++'});
-  expect(result.map(a => a.ms.em).sort((a, b) => a - b)).toEqual([
-    6.50336393620593, 12.503363936205929, 13.00727645232093, 25.00727645232093,
-    34.989220702090925, 46.989220702090925
+test('Combine with ionizations', function () {
+  var result = generateMFs(['C1-2'], { ionizations: 'H+,Na+,H++' });
+  expect(result.map((a) => a.ms.em).sort((a, b) => a - b)).toStrictEqual([
+    6.50336393620593,
+    12.503363936205929,
+    13.00727645232093,
+    25.00727645232093,
+    34.989220702090925,
+    46.989220702090925
   ]);
 });
 
-test('Strange comments', function() {
+test('Strange comments', function () {
   var mfsArray = ['C$1>10', 'O$D2>20'];
@@ -141,14 +138,14 @@ var result = generateMFs(mfsArray);
 
-test('Check info', function() {
+test('Check info', function () {
   var mfsArray = ['C', '', 'C5(C)2'];
-  var result = generateMFs(mfsArray, {canonizeMF: true})[0];
-  expect(result).toEqual({
+  var result = generateMFs(mfsArray, { canonizeMF: true })[0];
+  expect(result).toStrictEqual({
     mf: 'C8',
     em: 96,
-    ms: {em: 0, charge: 0, ionization: ''},
+    ms: { em: 0, charge: 0, ionization: '' },
     mw: 96.08588717388199,
     charge: 0,
-    ionization: {mf: '', charge: 0, em: 0},
+    ionization: { mf: '', charge: 0, em: 0 },
     parts: ['C', undefined, 'C5(C)2'],
-    atoms: {C: 8},
+    atoms: { C: 8 },
     unsaturation: 9
@@ -158,5 +155,5 @@ });
 
-test('generateMFs from array of array with negative ionisation', function() {
+test('generateMFs from array of array with negative ionisation', function () {
   var mfsArray = ['H2', ['Cl', 'Br']];
-  var result = generateMFs(mfsArray, {ionizations: '(H+)-2'});
+  var result = generateMFs(mfsArray, { ionizations: '(H+)-2' });
   expect(result[0].ms.em).toBe(17.484974920909067);
@@ -167,8 +164,11 @@ expect(result[1].ms.em).toBe(39.45971737990907);
 
-test('generateMFs from array of array with negative ionisation', function() {
+test('generateMFs from array with charge and range', function () {
   var mfsArray = ['(H+)2-3'];
-  var result = generateMFs(mfsArray, {ionizations: '(H+)-2,Na+'});
-  expect(result.map(a => a.ms.em).sort((a, b) => a - b)).toEqual([
-    0, 1.0072764523209299, 6.50276251476343, 8.334591202244264
+  var result = generateMFs(mfsArray, { ionizations: '(H+)-2,Na+' });
+  expect(result.map((a) => a.ms.em).sort((a, b) => a - b)).toStrictEqual([
+    0,
+    1.0072764523209299,
+    6.50276251476343,
+    8.334591202244264
   ]);
 });

src/index.js

@@ -42,4 +42,5 @@ 'use strict';
 
-  if (!Array.isArray(keys))
+  if (!Array.isArray(keys)) {
     throw new Error('You need to specify an array of strings or arrays');
+  }
 
@@ -104,6 +105,6 @@ // we allow String delimited by ". , or ;" instead of an array
     var uniqueMFsObject = {};
-    results.forEach(r => {
+    results.forEach((r) => {
       uniqueMFsObject[r.mf + r.ionization.mf] = r;
     });
-    results = Object.keys(uniqueMFsObject).map(k => uniqueMFsObject[k]);
+    results = Object.keys(uniqueMFsObject).map((k) => uniqueMFsObject[k]);
   }
@@ -176,4 +177,6 @@ results.sort((a, b) => a.em - b.em);
     let match = matcher(result, filter);
+
     if (!match) return;
-    result.ms = match;
+    result.ms = match.ms;
+    result.ionization = match.ionization;
     result.parts = [];
@@ -198,3 +201,2 @@ result.mf = '';
     }
-
     if (comments.length > 0) {
@@ -209,3 +211,3 @@ result.comment = comments.join(' ');
   var results = [];
-  var parts = string.split(/([0-9]+-[0-9]+)/).filter(v => v); // remove empty parts
+  var parts = string.split(/([0-9]+-[0-9]+)/).filter((v) => v); // remove empty parts
   let position = -1;
@@ -212,0 +214,0 @@ var mfs = [];

No alert changes

Improved metrics

Lines of code

418

increased by0.48%

Worsened metrics

Total package byte prevSize

16688

decreased by-0.12%

Dependency changes

• + Addedatom-sorter@0.9.1(transitive)

• + Addedchemical-elements@0.9.1(transitive)

• + Addedchemical-groups@0.9.1(transitive)

• + Addedmf-finder@0.9.1(transitive)

• + Addedmf-matcher@0.9.1(transitive)

• + Addedmf-parser@0.9.1(transitive)

• + Addedmf-utilities@0.9.1(transitive)

• - Removedatom-sorter@0.8.0(transitive)

• - Removedchemical-elements@0.7.0(transitive)

• - Removedchemical-groups@0.8.0(transitive)

• - Removedmf-finder@0.8.0(transitive)

• - Removedmf-matcher@0.8.0(transitive)

• - Removedmf-parser@0.8.0(transitive)

• - Removedmf-utilities@0.8.0(transitive)

• Updatedchemical-elements@^0.9.1

• Updatedmf-finder@^0.9.1

• Updatedmf-matcher@^0.9.1

• Updatedmf-parser@^0.9.1

• Updatedmf-utilities@^0.9.1