mf-generator - npm Package Compare versions

Comparing version 1.2.4 to 1.3.0

CHANGELOG.md

@@ -6,2 +6,18 @@ # Change Log
 
+# [1.3.0](https://github.com/cheminfo/mass-tools/compare/mf-generator@1.2.4...mf-generator@1.3.0) (2021-04-20)
+
+
+### Bug Fixes
+
+* **mf-generator:** anchors were not working correctly ([c75da9c](https://github.com/cheminfo/mass-tools/commit/c75da9c5dc3d66d665f5fa98780173dd44c57ede))
+
+
+### Features
+
+* **generate-mf:** allows to filter by matching # ([d32388a](https://github.com/cheminfo/mass-tools/commit/d32388acd9135f4315ead101c25312de4628f35c))
+
+
+
+
+
 ## [1.2.4](https://github.com/cheminfo/mass-tools/compare/mf-generator@1.2.3...mf-generator@1.2.4) (2021-03-24)
@@ -8,0 +24,0 @@

package.json

 {
   "name": "mf-generator",
-  "version": "1.2.4",
+  "version": "1.3.0",
   "description": "",
@@ -22,9 +22,9 @@ "main": "src/index.js",
     "chemical-elements": "^1.1.9",
-    "mf-finder": "^1.1.10",
-    "mf-matcher": "^1.1.10",
-    "mf-parser": "^1.1.10",
-    "mf-utilities": "^1.2.4",
+    "mf-finder": "^1.1.11",
+    "mf-matcher": "^1.1.11",
+    "mf-parser": "^1.2.0",
+    "mf-utilities": "^1.2.5",
     "sum-object-keys": "^1.0.2"
   },
-  "gitHead": "14b0b932ce4e7e3e443ed6f8b45fb3be153c524f"
+  "gitHead": "f89522c67fa933bbc753d670869d64bf0f460547"
 }

src/__tests__/generateMFs.test.js

@@ -220,2 +220,19 @@ 'use strict';
   });
+
+  it('with links', function () {
+    const mfsArray = [
+      ['C#1', 'C#1C', 'C#2C'],
+      ['H#1', 'H#1H', 'H#2'],
+    ];
+
+    let result = generateMFs(mfsArray, { links: { filter: true } }).map(
+      (item) => item.mf,
+    );
+    expect(result).toStrictEqual(['CH', 'CH2', 'C2H', 'C2H2']);
+    result = generateMFs(mfsArray, {
+      uniqueMFs: false,
+      links: { filter: true },
+    }).map((item) => item.mf);
+    expect(result).toStrictEqual(['CH', 'CH2', 'C2H', 'C2H', 'C2H2']);
+  });
 });

src/index.js

@@ -39,2 +39,4 @@ 'use strict';
  * @param {string}        [options.filterFct]
+ * @param {object}        [options.links]
+ * @param {boolean}       [options.links.filter] We filter all the MF that do not match the '*X'
  * @returns {Array}
@@ -203,3 +205,3 @@ */
 function appendResult(results, currents, keys, options = {}) {
-  const { canonizeMF, filter, ionizations } = options;
+  const { canonizeMF, filter, ionizations, links = {} } = options;
   // this script is designed to combine molecular formula
@@ -209,2 +211,15 @@ // that may contain comments after a "$" sign
 
+  if (links.filter) {
+    let stars = [];
+    for (let i = 0; i < keys.length; i++) {
+      let anchors = keys[i][currents[i]].match(/#[0-9]+/g);
+      if (anchors) stars.push(...anchors);
+    }
+    if (stars.length % 2 === 1) return;
+    stars = stars.sort();
+    for (let i = 0; i < stars.length; i += 2) {
+      if (stars[i] !== stars[i + 1]) return;
+    }
+  }
+
   for (let ionization of ionizations) {
@@ -211,0 +226,0 @@ let result = getEMFromParts(keys, currents, ionization);

No alert changes

Improved metrics

Total package byte prevSize

20744

increased by7.59%

Lines of code

455

increased by6.81%

Dependency changes

• Updatedmf-finder@^1.1.11

• Updatedmf-matcher@^1.1.11

• Updatedmf-parser@^1.2.0

• Updatedmf-utilities@^1.2.5