test: add more tests for makeRacemic

src/topic/__tests__/TopicMolecule.racemic.test.js

@@ -0,0 +1,19 @@
+import { Molecule } from 'openchemlib';
+import { test, expect } from 'vitest';
+
+import { makeRacemic } from '../../util/makeRacemic';
+import { TopicMolecule } from '../TopicMolecule';
+
+test('TopicMolecule', () => {
+  const moleculeR = Molecule.fromSmiles('C[C@H](Cl)Br');
+  const moleculeS = Molecule.fromSmiles('C[C@@H](Cl)Br');
+  console.log(moleculeR.getIDCode());
+  console.log(moleculeS.getIDCode());
+
+  makeRacemic(moleculeR);
+  console.log(moleculeR.getIDCode());
+  makeRacemic(moleculeS);
+  console.log(moleculeS.getIDCode());
+
+  const topicMolecule = new TopicMolecule(molecule);
+});

src/util/__tests__/makeRacemic.test.js

@@ -24,13 +24,14 @@ describe('makeRacemic', () => {
     const moleculeS = OCL.Molecule.fromSmiles('C[C@@H](Cl)Br');
     const idCodeS = moleculeS.getIDCode();
 
+    expect(moleculeR.getAtomCIPParity(1)).toBe(1);
+    expect(moleculeS.getAtomCIPParity(1)).toBe(2);
+
     makeRacemic(moleculeR);
     const idCodeRacemic = moleculeR.getIDCode();
-    makeRacemic(moleculeS)
+    makeRacemic(moleculeS);
     const idCodeSRacemic = moleculeS.getIDCode();
     expect(idCodeR).not.toBe(idCodeS);
     expect(idCodeSRacemic).toBe(idCodeRacemic);
-
-
-  })
+  });
 });