mf-generator - npm Package Compare versions

Comparing version 1.2.0 to 1.2.1

CHANGELOG.md

@@ -6,9 +6,9 @@ # Change Log
 
-# [1.2.0](https://github.com/cheminfo/molecular-formula/compare/mf-generator@1.1.6...mf-generator@1.2.0) (2020-08-19)
+## 1.2.1 (2021-03-12)
 
 
-### Features
 
-* limit number of generated MF ([d361ed7](https://github.com/cheminfo/molecular-formula/commit/d361ed75f1d129fda64b19c2ee3cd421486aeeac))
+## 0.59.2 (2021-03-12)
 
+**Note:** Version bump only for package mf-generator
 
@@ -18,4 +18,11 @@
 
-## [1.1.6](https://github.com/cheminfo/molecular-formula/compare/mf-generator@1.1.5...mf-generator@1.1.6) (2020-04-18)
 
+# [1.2.0](https://github.com/cheminfo/mass-tools/compare/mf-generator@1.1.6...mf-generator@1.2.0) (2020-08-19)
+
+### Features
+
+- limit number of generated MF ([d361ed7](https://github.com/cheminfo/mass-tools/commit/d361ed75f1d129fda64b19c2ee3cd421486aeeac))
+
+## [1.1.6](https://github.com/cheminfo/mass-tools/compare/mf-generator@1.1.5...mf-generator@1.1.6) (2020-04-18)
+
 **Note:** Version bump only for package mf-generator

package.json

 {
   "name": "mf-generator",
-  "version": "1.2.0",
+  "version": "1.2.1",
   "description": "",
@@ -11,3 +11,3 @@ "main": "src/index.js",
     "type": "git",
-    "url": "git+https://github.com/cheminfo/molecular-formula.git"
+    "url": "git+https://github.com/cheminfo/mass-tools.git"
   },
@@ -18,14 +18,13 @@ "keywords": [],
   "bugs": {
-    "url": "https://github.com/cheminfo/molecular-formula/issues"
+    "url": "https://github.com/cheminfo/mass-tools/issues"
   },
-  "homepage": "https://github.com/cheminfo/molecular-formula/tree/master/packages/mf-generator#readme",
+  "homepage": "https://github.com/cheminfo/mass-tools/tree/master/packages/mf-generator#readme",
   "dependencies": {
-    "chemical-elements": "^1.1.5",
-    "mf-finder": "^1.1.6",
-    "mf-matcher": "^1.1.6",
-    "mf-parser": "^1.1.6",
-    "mf-utilities": "^1.2.0",
+    "chemical-elements": "^1.1.6",
+    "mf-finder": "^1.1.7",
+    "mf-matcher": "^1.1.7",
+    "mf-parser": "^1.1.7",
+    "mf-utilities": "^1.2.1",
     "sum-object-keys": "^1.0.2"
-  },
-  "gitHead": "cfb4dd864b00757572700c8751b620d500682476"
+  }
 }

src/__tests__/generateMFs.test.js

@@ -97,2 +97,14 @@ 'use strict';
 
+  it('filterFct', function () {
+    let mfsArray = [
+      { name: 'C', value: 'C0-5' },
+      { name: 'D', value: 'O0-5' },
+    ];
+    let result = generateMFs(mfsArray, {
+      ionizations: '++',
+      filterFct: 'C<D && (C+D)===3 && atoms.O>=2',
+    });
+    expect(result).toHaveLength(2);
+  });
+
   it('From array of string to large array and filter unsaturation', function () {
@@ -106,2 +118,15 @@ let mfsArray = ['C0-100', 'H0-100'];
 
+  it('Filter callback', function () {
+    let mfsArray = ['C0-4', 'H0-4'];
+    let result = generateMFs(mfsArray, {
+      filter: {
+        callback: (entry) => {
+          if (entry.atoms.C - entry.atoms.H === 0) return true;
+          return false;
+        },
+      },
+    });
+    expect(result).toHaveLength(4);
+  });
+
   it('From array of string to large array and filter unsaturation min/max and integer unsaturation', function () {
@@ -108,0 +133,0 @@ let mfsArray = ['C0-100', 'H0-100'];

src/index.js

 'use strict';
 
+const { ELECTRON_MASS } = require('chemical-elements/src/constants');
 const MF = require('mf-parser').MF;
@@ -30,7 +31,10 @@ const matcher = require('mf-matcher').msem;
  * @param {number}        [options.filter.maxCharge=+Infinity] - Maximal charge
- * @param {number}        [options.filter.minUnsaturation=-Infinity] - Minimal unsaturation
- * @param {number}        [options.filter.maxUnsaturation=+Infinity] - Maximal unsaturation
- * @param {number}        [options.filter.onlyIntegerUnsaturation=false] - Integer unsaturation
- * @param {number}        [options.filter.onlyNonIntegerUnsaturation=false] - Non integer unsaturation
+ * @param {object}        [options.filter.unsaturation={}}]
+ * @param {number}        [options.filter.unsaturation.min=-Infinity] - Minimal unsaturation
+ * @param {number}        [options.filter.unsaturation.max=+Infinity] - Maximal unsaturation
+ * @param {number}        [options.filter.unsaturation.onlyInteger=false] - Integer unsaturation
+ * @param {number}        [options.filter.unsaturation.onlyNonInteger=false] - Non integer unsaturation
  * @param {object}        [options.filter.atoms] - object of atom:{min, max}
+ * @param {function}      [options.filter.callback] - a function to filter the MF
+ * @param {string}        [options.filterFct]
  * @returns {Array}
@@ -40,3 +44,26 @@ */
 module.exports = function generateMFs(keys, options = {}) {
+  options = { ...options };
+
   let { limit = 100000, uniqueMFs = true, estimate = false } = options;
+
+  options.filterFctVariables = {};
+  for (let i = 0; i < keys.length; i++) {
+    const key = keys[i];
+    if (typeof key === 'object' && key.name) {
+      options.filterFctVariables[key.name] = i;
+      keys[i] = key.value;
+    }
+  }
+
+  if (options.filterFct) {
+    // we create a real javascript function
+    let variables = Object.keys(options.filterFctVariables);
+    variables.push('mm', 'mz', 'charge', 'unsaturation', 'atoms');
+    // eslint-disable-next-line no-new-func
+    options.filterFct = new Function(
+      ...variables,
+      `return ${options.filterFct}`,
+    );
+  }
+
   if (uniqueMFs === true) options.canonizeMF = true;
@@ -184,3 +211,19 @@ if (options.canonizeMF === undefined) options.canonizeMF = true;
     let result = getEMFromParts(keys, currents, ionization);
+    if (options.filterFct) {
+      let variables = [];
+      for (let key in options.filterFctVariables) {
+        variables.push(currents[options.filterFctVariables[key]]);
+      }
 
+      variables.push(
+        result.em,
+        (result.em + ionization.em - ionization.charge * ELECTRON_MASS) /
+          Math.abs(ionization.charge),
+        result.charge + result.ionization.charge,
+        result.unsaturation,
+        result.atoms,
+      );
+      if (!options.filterFct.apply(null, variables)) continue;
+    }
+
     let match = matcher(result, filter);
@@ -187,0 +230,0 @@ if (!match) continue;

New alerts

Uses eval

Supply chain risk

Package uses dynamic code execution (e.g., eval()), which is a dangerous practice. This can prevent the code from running in certain environments and increases the risk that the code may contain exploits or malicious behavior.

Found 1 instance in 1 package

Improved metrics

Total package byte prevSize

18836

increased by12%

Lines of code

426

increased by16.71%

Worsened metrics

Number of medium supply chain risk alerts

1

increased byInfinity%

Dependency changes

• Updatedchemical-elements@^1.1.6

• Updatedmf-finder@^1.1.7

• Updatedmf-matcher@^1.1.7

• Updatedmf-parser@^1.1.7

• Updatedmf-utilities@^1.2.1