openchemlib-utils - npm Package Compare versions

Comparing version 0.3.0 to 0.4.0

History.md

@@ -0,1 +1,10 @@
+# [0.4.0](https://github.com/cheminfo/openchemlib-utils/compare/v0.3.0...v0.4.0) (2020-05-08)
+
+
+### Features
+
+* add heavy atom in getDiastereotopicAtomIDsAndH ([9920a0b](https://github.com/cheminfo/openchemlib-utils/commit/9920a0b990eb1a9266b972dae75753ffb7e3ae66))
+
+
+
 # [0.3.0](https://github.com/cheminfo/openchemlib-utils/compare/v0.2.1...v0.3.0) (2020-02-21)
@@ -2,0 +11,0 @@

lib/index.js

@@ -162,2 +162,6 @@ 'use strict';
     };
+    if (molecule.getAtomicNo(i) === 1) {
+      const atom = molecule.getConnAtom(i, 0);
+      newDiaID.heavyAtom = diaIDs[atom];
+    }
     for (let j = 0; j < molecule.getAllConnAtoms(i); j++) {
@@ -164,0 +168,0 @@ const atom = molecule.getConnAtom(i, j);

package.json

 {
   "name": "openchemlib-utils",
-  "version": "0.3.0",
+  "version": "0.4.0",
   "description": "",
@@ -5,0 +5,0 @@ "main": "lib/index.js",

src/diastereotopic/__tests/getDiastereotopicAtomIDsAndH.test.js

@@ -16,3 +16,5 @@ import OCL from 'openchemlib';
     expect(diaIDs[0].hydrogenOCLIDs[0]).toBe('gC`HALiKT@RHDRj@');
+
+    expect(escape(diaIDs[3].heavyAtom)).toBe('eM@Df%60Xb%60%7FRP%5CJh');
   });
 });

src/diastereotopic/getDiastereotopicAtomIDsAndH.js

@@ -27,2 +27,6 @@ import { getOCL } from '../OCL';
     };
+    if (molecule.getAtomicNo(i) === 1) {
+      const atom = molecule.getConnAtom(i, 0);
+      newDiaID.heavyAtom = diaIDs[atom];
+    }
     for (let j = 0; j < molecule.getAllConnAtoms(i); j++) {
@@ -29,0 +33,0 @@ const atom = molecule.getConnAtom(i, j);

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62487

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1692

increased by0.53%

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