mf-finder - npm Package Compare versions

Comparing version 2.1.0 to 2.2.0

lib/index.js

@@ -101,4 +101,4 @@ 'use strict';
  * @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 {boolean}        [options.filter.unsaturation.onlyInteger=false] - Integer unsaturation
+ * @param {boolean}        [options.filter.unsaturation.onlyNonInteger=false] - Non integer unsaturation
  * @param {object}        [options.filter.atoms] - object of atom:{min, max}
@@ -471,4 +471,4 @@ * @param {function}      [options.filter.callback] - a function to filter the MF
  * @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 {boolean}        [options.filter.unsaturation.onlyInteger=false] - Integer unsaturation
+ * @param {boolean}        [options.filter.unsaturation.onlyNonInteger=false] - Non integer unsaturation
  * @param {object}        [options.filter.atoms] - object of atom:{min, max}
@@ -483,9 +483,31 @@ * @param {function}      [options.filter.callback] - a function to filter the MF
 
-function mfIncluded(target, range) {
-  let targetEM = new mfParser.MF(target).getInfo().monoisotopicMass;
+/**
+ * @param {string}        mf - the molecular formula to check
+ * @param {string}        range - the range of MF to explore
+ * @param {object}        [options={}]
+ * @param {number}        [options.maxIterations=10000000] - Maximum number of iterations
+ * @param {boolean}       [options.allowNeutral=true]
+ * @param {string}        [options.ionizations=''] - string containing a comma separated list of modifications
+ * @param {object}        [options.filter={}]
+ * @param {number}        [options.filter.minCharge=-Infinity] - Minimal charge
+ * @param {number}        [options.filter.maxCharge=+Infinity] - Maximal charge
+ * @param {object}        [options.filter.unsaturation={}]
+ * @param {number}        [options.filter.unsaturation.min=-Infinity] - Minimal unsaturation
+ * @param {number}        [options.filter.unsaturation.max=+Infinity] - Maximal unsaturation
+ * @param {boolean}        [options.filter.unsaturation.onlyInteger=false] - Integer unsaturation
+ * @param {boolean}        [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
+ * @returns {boolean}
+ */
+function mfIncluded(mf, range, options = {}) {
+  let targetEM = new mfParser.MF(mf).getInfo().monoisotopicMass;
   let results = findMFsSync(targetEM, {
-    ranges: range,
-    allowNeutral: true,
-    precision: 0.0000001,
-    limit: 1,
+    ...{ allowNeutral: true },
+    ...options,
+    ...{
+      ranges: range,
+      precision: 0.0000001,
+      limit: 1,
+    },
   });
@@ -492,0 +514,0 @@ return results.mfs.length > 0;

package.json

 {
   "name": "mf-finder",
-  "version": "2.1.0",
+  "version": "2.2.0",
   "description": "Find a molecular formula from a monoisotopic mass",
@@ -26,7 +26,7 @@ "types": "mfFinder.d.ts",
     "chemical-elements": "^2.0.0",
-    "mf-matcher": "^2.0.0",
-    "mf-parser": "^2.0.0",
-    "mf-utilities": "^2.0.0"
+    "mf-matcher": "^2.0.1",
+    "mf-parser": "^2.1.0",
+    "mf-utilities": "^2.0.1"
   },
-  "gitHead": "a251588b5e17f41fca3ae93ee65fea7b4e9f0e76"
+  "gitHead": "5dbfd516cc7f0aa51bca03f1e2384775b047db8a"
 }

src/__tests__/mfIncluded.test.js

@@ -11,3 +11,18 @@ import { mfIncluded } from '..';
   expect(mfIncluded('C2H6O', 'Me0-5(CH3O)0-5')).toBeTruthy();
+  expect(
+    mfIncluded('C2H6O', 'Me0-5(CH3O)0-5', {
+      filter: { unsaturation: { min: 0 } },
+    }),
+  ).toBeTruthy();
+  expect(
+    mfIncluded('C2H6O', 'Me0-5(CH3O)0-5', {
+      filter: { unsaturation: { min: 1 } },
+    }),
+  ).toBeFalsy();
+  expect(
+    mfIncluded('C2H6O', 'Me0-5(CH3O)0-5', {
+      filter: { unsaturation: { min: 1 } },
+    }),
+  ).toBeFalsy();
   expect(mfIncluded('C2H6O', 'Me0-5')).toBeFalsy();
 });

src/findMFs.js

@@ -19,4 +19,4 @@ import { findMFsSync } from './findMFsSync';
  * @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 {boolean}        [options.filter.unsaturation.onlyInteger=false] - Integer unsaturation
+ * @param {boolean}        [options.filter.unsaturation.onlyNonInteger=false] - Non integer unsaturation
  * @param {object}        [options.filter.atoms] - object of atom:{min, max}
@@ -23,0 +23,0 @@ * @param {function}      [options.filter.callback] - a function to filter the MF

src/findMFsSync.js

@@ -27,4 +27,4 @@ import { atomSorter } from 'atom-sorter';
  * @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 {boolean}        [options.filter.unsaturation.onlyInteger=false] - Integer unsaturation
+ * @param {boolean}        [options.filter.unsaturation.onlyNonInteger=false] - Non integer unsaturation
  * @param {object}        [options.filter.atoms] - object of atom:{min, max}
@@ -31,0 +31,0 @@ * @param {function}      [options.filter.callback] - a function to filter the MF

src/mfIncluded.js

@@ -5,11 +5,33 @@ import { MF } from 'mf-parser';
 
-export function mfIncluded(target, range) {
-  let targetEM = new MF(target).getInfo().monoisotopicMass;
+/**
+ * @param {string}        mf - the molecular formula to check
+ * @param {string}        range - the range of MF to explore
+ * @param {object}        [options={}]
+ * @param {number}        [options.maxIterations=10000000] - Maximum number of iterations
+ * @param {boolean}       [options.allowNeutral=true]
+ * @param {string}        [options.ionizations=''] - string containing a comma separated list of modifications
+ * @param {object}        [options.filter={}]
+ * @param {number}        [options.filter.minCharge=-Infinity] - Minimal charge
+ * @param {number}        [options.filter.maxCharge=+Infinity] - Maximal charge
+ * @param {object}        [options.filter.unsaturation={}]
+ * @param {number}        [options.filter.unsaturation.min=-Infinity] - Minimal unsaturation
+ * @param {number}        [options.filter.unsaturation.max=+Infinity] - Maximal unsaturation
+ * @param {boolean}        [options.filter.unsaturation.onlyInteger=false] - Integer unsaturation
+ * @param {boolean}        [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
+ * @returns {boolean}
+ */
+export function mfIncluded(mf, range, options = {}) {
+  let targetEM = new MF(mf).getInfo().monoisotopicMass;
   let results = findMFsSync(targetEM, {
-    ranges: range,
-    allowNeutral: true,
-    precision: 0.0000001,
-    limit: 1,
+    ...{ allowNeutral: true },
+    ...options,
+    ...{
+      ranges: range,
+      precision: 0.0000001,
+      limit: 1,
+    },
   });
   return results.mfs.length > 0;
 }

Fixed alerts

Major refactor

Supply chain risk

Package has recently undergone a major refactor. It may be unstable or indicate significant internal changes. Use caution when updating to versions that include significant changes.

Found 1 instance in 1 package

Improved metrics

Total package byte prevSize

56098

increased by5.65%

Lines of code

1531

increased by4.01%

Number of medium supply chain risk alerts

0

decreased by-100%

Dependency changes

• Updatedmf-matcher@^2.0.1

• Updatedmf-parser@^2.1.0

• Updatedmf-utilities@^2.0.1