mf-parser - npm Package Compare versions

Comparing version 1.1.10 to 1.2.0

CHANGELOG.md

@@ -6,2 +6,14 @@ # Change Log
 
+# [1.2.0](https://github.com/cheminfo/mass-tools/compare/mf-parser@1.1.10...mf-parser@1.2.0) (2021-04-20)
+
+
+### Features
+
+* allow to have anchors # in MF ([4c920ff](https://github.com/cheminfo/mass-tools/commit/4c920ffea6c4020471ef6d7c1df8985e48bb4395))
+* format MF containing anchors ([dc8d469](https://github.com/cheminfo/mass-tools/commit/dc8d46986144dead0d92e607160c1746ca9c3fb0))
+
+
+
+
+
 ## [1.1.10](https://github.com/cheminfo/mass-tools/compare/mf-parser@1.1.9...mf-parser@1.1.10) (2021-03-24)
@@ -8,0 +20,0 @@

package.json

 {
   "name": "mf-parser",
-  "version": "1.1.10",
+  "version": "1.2.0",
   "description": "",
@@ -28,3 +28,3 @@ "main": "src/index.js",
   },
-  "gitHead": "14b0b932ce4e7e3e443ed6f8b45fb3be153c524f"
+  "gitHead": "f89522c67fa933bbc753d670869d64bf0f460547"
 }

src/__tests__/MF.test.js

@@ -336,2 +336,19 @@ 'use strict';
 
+  it('C10#1H20', () => {
+    let mf = new MF('C10#1H20');
+
+    let newMF = mf.toMF();
+    expect(newMF).toBe('C10H20');
+
+    let info = mf.getInfo();
+    expect(info).toStrictEqual({
+      mass: 140.26617404846803,
+      monoisotopicMass: 140.1565006446,
+      charge: 0,
+      mf: 'C10H20',
+      atoms: { C: 10, H: 20 },
+      unsaturation: 1,
+    });
+  });
+
   it('2NH3 . 2HCl', () => {
@@ -338,0 +355,0 @@ let mf = new MF('2NH3 . 2HCl');

src/__tests__/parse.test.js

@@ -216,2 +216,7 @@ 'use strict';
   ],
+  'C#2H': [
+    { kind: 'atom', value: 'C' },
+    { kind: 'anchor', value: 2 },
+    { kind: 'atom', value: 'H' },
+  ],
 };
@@ -218,0 +223,0 @@

src/Kind.js

@@ -19,3 +19,4 @@ 'use strict';
   TEXT: 'text',
+  ANCHOR: 'anchor',
   COMMENT: 'comment',
 };

src/parse.js

@@ -53,2 +53,7 @@ 'use strict';
           this.result.push({ kind: Kind.PRE_MULTIPLIER, value: value.from });
+        } else if (lastKind === Kind.ANCHOR) {
+          if (value.to) {
+            throw new MFError(this.mf, this.i, 'Anchor ID may not contain -');
+          }
+          this.result[this.result.length - 1].value = value.from;
         } else {
@@ -67,3 +72,2 @@ if (value.to) {
         }
-
         continue;
@@ -75,2 +79,7 @@ } else if (char === '.') {
         // it must be in a salt
+      } else if (char === '#') {
+        // an anchor
+        this.result.push({ kind: Kind.ANCHOR, value: 0 });
+        // it is not in a number otherwise it would have been taken before
+        // it must be in a salt
       } else if (ascii > 64 && ascii < 91) {
@@ -77,0 +86,0 @@ // an uppercase = new atom

src/util/partToAtoms.js

@@ -29,2 +29,4 @@ 'use strict';
         break;
+      case Kind.ANCHOR:
+        break;
       default:
@@ -31,0 +33,0 @@ throw new Error('partToMF unhandled Kind: ', line.kind);

src/util/toParts.js

@@ -46,2 +46,4 @@ 'use strict';
         break;
+      case Kind.ANCHOR: // we ignore anchors to create the parts and canonized MF
+        break;
       case Kind.COMMENT: // we ignore comments to create the parts and canonized MF
@@ -48,0 +50,0 @@ break;

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Improved metrics

Total package byte prevSize

66973

increased by2.25%

Lines of code

2154

increased by1.6%

No dependency changes