mf-generator - npm Package Compare versions

Comparing version 0.12.0 to 0.12.1

package.json

 {
   "name": "mf-generator",
-  "version": "0.12.0",
+  "version": "0.12.1",
   "description": "",
@@ -21,10 +21,10 @@ "main": "src/index.js",
   "dependencies": {
-    "chemical-elements": "^0.12.0",
-    "mf-finder": "^0.12.0",
-    "mf-matcher": "^0.12.0",
+    "chemical-elements": "^0.12.1",
+    "mf-finder": "^0.12.1",
+    "mf-matcher": "^0.12.1",
     "mf-parser": "^0.12.0",
-    "mf-utilities": "^0.12.0",
+    "mf-utilities": "^0.12.1",
     "sum-object-keys": "^1.0.2"
   },
-  "gitHead": "aa2e6571c5f7121dda616b7d6920b7a653a8f9c7"
+  "gitHead": "cc0873275c6a22fafb6babe866e8164ee25e0d30"
 }

src/__tests__/generateMFs.test.js

@@ -5,178 +5,192 @@ 'use strict';
 
-test('generateMFs from array of array with comment', function () {
-  let mfsArray = [['C', 'H$YY'], [], [''], ['Cl', 'Br$XX']];
-  let result = generateMFs(mfsArray);
-  expect(result[0].mf).toBe('HCl');
-  expect(result[0].comment).toBe('YY');
-  expect(result).toHaveLength(4);
-});
+describe('generateMFs', () => {
+  it('from array of array with comment', function() {
+    let mfsArray = [['C', 'H$YY'], [], [''], ['Cl', 'Br$XX']];
+    let result = generateMFs(mfsArray);
+    expect(result[0].mf).toBe('HCl');
+    expect(result[0].comment).toBe('YY');
+    expect(result).toHaveLength(4);
+  });
 
-test('generateMFs from array of string with empty', function () {
-  let mfsArray = ['C,H,', 'Cl,Br'];
-  let result = generateMFs(mfsArray).map((entry) => entry.mf);
-  expect(result).toStrictEqual(['Cl', 'HCl', 'CCl', 'Br', 'HBr', 'CBr']);
-});
+  it('from array of string with empty', function() {
+    let mfsArray = ['C,H,', 'Cl,Br'];
+    let 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 () {
-  let mfsArray = ['C.H.O', '+,++', ['Cl', 'Br$XX']];
-  let result = generateMFs(mfsArray).sort((a, b) => a.ms.em - b.ms.em);
-  expect(result[0].mf).toBe('HCl(+2)');
-  expect(result).toHaveLength(12);
-});
+  it('from array of string with comment', function() {
+    let mfsArray = ['C.H.O', '+,++', ['Cl', 'Br$XX']];
+    let result = generateMFs(mfsArray).sort((a, b) => a.ms.em - b.ms.em);
+    expect(result[0].mf).toBe('HCl(+2)');
+    expect(result).toHaveLength(12);
+  });
 
-test('generateMFs from  array of string with some range and non range', function () {
-  let mfsArray = ['CN0-2'];
-  let 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);
-});
+  it('from  array of string with some range and non range', function() {
+    let mfsArray = ['CN0-2'];
+    let 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 () {
-  let mfsArray = ['CN0-2O00-1K'];
-  let 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);
-});
+  it('From array of string with some range and non range CN0-2O00-1K', function() {
+    let mfsArray = ['CN0-2O00-1K'];
+    let 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 () {
-  let mfsArray = ['NaK0-2'];
-  let result = generateMFs(mfsArray);
-  expect(result[0].mf).toBe('Na');
-  expect(result[1].mf).toBe('KNa');
-  expect(result[2].mf).toBe('K2Na');
-  expect(result).toHaveLength(3);
-});
+  it('From array of string with some range and non range NaK0-2', function() {
+    let mfsArray = ['NaK0-2'];
+    let result = generateMFs(mfsArray);
+    expect(result[0].mf).toBe('Na');
+    expect(result[1].mf).toBe('KNa');
+    expect(result[2].mf).toBe('K2Na');
+    expect(result).toHaveLength(3);
+  });
 
-test('From array of string with some range and non range C(Me(N2))0-2(CH3)0-1K', function () {
-  let mfsArray = ['C(Me(N2))0-2(CH3)0-1K'];
-  let 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);
-});
+  it('From array of string with some range and non range C(Me(N2))0-2(CH3)0-1K', function() {
+    let mfsArray = ['C(Me(N2))0-2(CH3)0-1K'];
+    let 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 () {
-  let mfsArray = ['C1-3N0-2Cl0-0BrO1-1.C2-3H3-4', ['C', 'O']];
-  let result = generateMFs(mfsArray, { canonizeMF: true });
-  expect(result[0].mf).toBe('C3H3');
-  expect(result).toHaveLength(26);
-});
+  it('From array of string with some range', function() {
+    let mfsArray = ['C1-3N0-2Cl0-0BrO1-1.C2-3H3-4', ['C', 'O']];
+    let result = generateMFs(mfsArray, { canonizeMF: true });
+    expect(result[0].mf).toBe('C3H3');
+    expect(result).toHaveLength(26);
+  });
 
-test('From array of string chem em and msem', function () {
-  let mfsArray = ['C0-2.O', ['+', '(-)', '++', '(--)']];
+  it('From array of string chem em and msem', function() {
+    let mfsArray = ['C0-2.O', ['+', '(-)', '++', '(--)']];
 
-  let result = generateMFs(mfsArray);
-  expect(result[0].mf).toMatch(/^(.*)$/);
-  expect(result[0].charge).not.toBe(0);
-  expect(result).toHaveLength(16);
-});
+    let result = generateMFs(mfsArray);
+    expect(result[0].mf).toMatch(/^(.*)$/);
+    expect(result[0].charge).not.toBe(0);
+    expect(result).toHaveLength(16);
+  });
 
-test('From array of string to large array', function () {
-  let mfsArray = ['C0-100', 'O0-100'];
-  let result = generateMFs(mfsArray);
-  expect(result).toHaveLength(101 * 101);
-});
+  it('From array of string to large array', function() {
+    let mfsArray = ['C0-100', 'O0-100'];
+    let result = generateMFs(mfsArray);
+    expect(result).toHaveLength(101 * 101);
+  });
 
-test('From array of string to large array and filter', function () {
-  let mfsArray = ['C0-100', 'O0-100'];
-  let result = generateMFs(mfsArray, { filter: { minEM: 0.1, maxEM: 13 } });
-  expect(result).toHaveLength(1);
-});
+  it('From array of string to large array and filter', function() {
+    let mfsArray = ['C0-100', 'O0-100'];
+    let 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 () {
-  let mfsArray = ['C0-100', 'H0-100'];
-  let result = generateMFs(mfsArray, {
-    filter: { unsaturation: { min: 0, max: 1 } },
+  it('From array of string to large array and filter unsaturation', function() {
+    let mfsArray = ['C0-100', 'H0-100'];
+    let result = generateMFs(mfsArray, {
+      filter: { unsaturation: { min: 0, max: 1 } },
+    });
+    expect(result).toHaveLength(151);
   });
-  expect(result).toHaveLength(151);
-});
 
-test('From array of string to large array and filter unsaturation min/max and integer unsaturation', function () {
-  let mfsArray = ['C0-100', 'H0-100'];
-  let result = generateMFs(mfsArray, {
-    filter: { unsaturation: { min: 0, max: 1, onlyInteger: true } },
+  it('From array of string to large array and filter unsaturation min/max and integer unsaturation', function() {
+    let mfsArray = ['C0-100', 'H0-100'];
+    let result = generateMFs(mfsArray, {
+      filter: { unsaturation: { min: 0, max: 1, onlyInteger: true } },
+    });
+    expect(result).toHaveLength(101);
   });
-  expect(result).toHaveLength(101);
-});
 
-test('Combine with ionizations', function () {
-  let 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,
-  ]);
-});
+  it('Combine with ionizations', function() {
+    let 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 () {
-  let mfsArray = ['C$1>10', 'O$D2>20'];
-  let result = generateMFs(mfsArray);
-  expect(result[0].mf).toBe('CO');
-  expect(result[0].comment).toBe('1>10 D2>20');
-});
+  it('Strange comments', function() {
+    let mfsArray = ['C$1>10', 'O$D2>20'];
+    let result = generateMFs(mfsArray);
+    expect(result[0].mf).toBe('CO');
+    expect(result[0].comment).toBe('1>10 D2>20');
+  });
 
-test('Check info', function () {
-  let mfsArray = ['C', '', 'C5(C)2'];
-  let result = generateMFs(mfsArray, { canonizeMF: true })[0];
-  expect(JSON.stringify(result)).toBe(
-    '{"charge":0,"em":96,"mw":96.08588717388199,"ionization":{"mf":"","em":0,"charge":0},"unsaturation":9,"atoms":{"C":8},"ms":{"ionization":"","em":0,"charge":0},"parts":["C",null,"C5(C)2"],"mf":"C8"}',
-  );
-});
+  it('Check info', function() {
+    let mfsArray = ['C', '', 'C5(C)2'];
+    let result = generateMFs(mfsArray, { canonizeMF: true })[0];
+    expect(JSON.stringify(result)).toBe(
+      '{"charge":0,"em":96,"mw":96.08588717388199,"ionization":{"mf":"","em":0,"charge":0},"unsaturation":9,"atoms":{"C":8},"ms":{"ionization":"","em":0,"charge":0},"parts":["C",null,"C5(C)2"],"mf":"C8"}',
+    );
+  });
 
-test('generateMFs from array of array with negative ionisation', function () {
-  let mfsArray = ['H2', ['Cl', 'Br']];
-  let result = generateMFs(mfsArray, { ionizations: '(H+)-2' });
-  expect(result[0].ms.em).toBe(17.484974920909067);
-  expect(result[1].ms.em).toBe(39.45971737990907);
-  expect(result).toHaveLength(2);
-});
+  it('from array of array with negative ionisation', function() {
+    let mfsArray = ['H2', ['Cl', 'Br']];
+    let result = generateMFs(mfsArray, { ionizations: '(H+)-2' });
+    expect(result[0].ms.em).toBe(17.484974920909067);
+    expect(result[1].ms.em).toBe(39.45971737990907);
+    expect(result).toHaveLength(2);
+  });
 
-test('generateMFs from array with charge and range', function () {
-  let mfsArray = ['(H+)2-3'];
-  let 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,
-  ]);
-});
+  it('from array with charge and range', function() {
+    let mfsArray = ['(H+)2-3'];
+    let 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,
+    ]);
+  });
 
-test('generateMFs from array with target masses', function () {
-  let mfsArray = ['C1-100'];
-  let result = generateMFs(mfsArray, {
-    ionizations: '+,++',
-    filter: {
-      targetMasses: [120, 240],
-      precision: 10,
-      targetIntensities: [1, 5],
-    },
+  it('from array with target masses', function() {
+    let mfsArray = ['C1-100'];
+    let result = generateMFs(mfsArray, {
+      ionizations: '+,++',
+      filter: {
+        targetMasses: [120, 240],
+        precision: 10,
+        targetIntensities: [1, 5],
+      },
+    });
+    expect(result).toHaveLength(4);
   });
-  expect(result).toHaveLength(4);
 
-  expect(result.sort((a, b) => a.em - b.em)).toMatchSnapshot();
-});
+  it('estimate', function() {
+    let mfsArray = ['C1-100', 'Cl,Br,F1-8'];
+    let result = generateMFs(mfsArray, {
+      ionizations: '+,++',
+      estimate: true,
+      filter: {
+        targetMasses: [120, 240],
+        precision: 10,
+        targetIntensities: [1, 5],
+      },
+    });
+    expect(result).toBe(2000);
+  });
 
-test('generateMFs from array with charge and negative range', function () {
-  let mfsArray = ['(H+)-2--4'];
-  let result = generateMFs(mfsArray);
-  expect(result.map((a) => a.ms.em).sort((a, b) => a - b)).toStrictEqual([
-    -1.0072764523209299,
-    -1.0072764523209299,
-    -1.0072764523209299,
-  ]);
+  it('from array with charge and negative range', function() {
+    let mfsArray = ['(H+)-2--4'];
+    let result = generateMFs(mfsArray);
+    expect(result.map((a) => a.ms.em).sort((a, b) => a - b)).toStrictEqual([
+      -1.0072764523209299,
+      -1.0072764523209299,
+      -1.0072764523209299,
+    ]);
+  });
 });

src/index.js

@@ -16,2 +16,3 @@ 'use strict';
  * @param {number}        [options.limit=10000000] - Maximum number of results
+ * @param {boolean}       [options.estimate=false] - estimate the number of MF without filters
  * @param {boolean}       [canonizeMF=true] - Canonize molecular formula
@@ -38,5 +39,5 @@ * @param {boolean}       [uniqueMFs=true] - Force canonization and make MF unique
 
-module.exports = function generateMFs(keys, options = {}) {
-  let { limit = 10000000, uniqueMFs } = options;
-  if (uniqueMFs === undefined) uniqueMFs = true;
+module.exports = function combineMFs(keys, options = {}) {
+  let { limit = 10000000, uniqueMFs = true, estimate = false } = options;
+
   if (uniqueMFs === true) options.canonizeMF = true;
@@ -77,2 +78,10 @@ if (options.canonizeMF === undefined) options.canonizeMF = true;
 
+  if (estimate) {
+    let total = keys.reduce(
+      (previous, current) => previous * current.length,
+      1,
+    );
+    return total * options.ionizations.length;
+  }
+
   let results = [];
@@ -79,0 +88,0 @@ let sizes = [];

No alert changes

Improved metrics

Lines of code

365

increased by6.1%

Worsened metrics

Total package byte prevSize

16156

decreased by-8.92%

Number of package files

5

decreased by-16.67%

Dependency changes

• Updatedchemical-elements@^0.12.1

• Updatedmf-finder@^0.12.1

• Updatedmf-matcher@^0.12.1

• Updatedmf-utilities@^0.12.1