test: add one more test of makeRacemic

cheminfo · May 28, 2024 · bc685a7 · bc685a7
1 parent d9e4243
commit bc685a7
Showing 1 changed file with 16 additions and 0 deletions.
diff --git a/src/util/__tests__/makeRacemic.test.js b/src/util/__tests__/makeRacemic.test.js
@@ -17,4 +17,20 @@ describe('makeRacemic', () => {
     makeRacemic(molecule);
     expect(molecule.getIDCode()).toBe('gGPDADFHRYjjThQ@@');
   });
+
+  it('2 enantiomers', () => {
+    const moleculeR = OCL.Molecule.fromSmiles('C[C@H](Cl)Br');
+    const idCodeR = moleculeR.getIDCode();
+    const moleculeS = OCL.Molecule.fromSmiles('C[C@@H](Cl)Br');
+    const idCodeS = moleculeS.getIDCode();
+
+    makeRacemic(moleculeR);
+    const idCodeRacemic = moleculeR.getIDCode();
+    makeRacemic(moleculeS)
+    const idCodeSRacemic = moleculeS.getIDCode();
+    expect(idCodeR).not.toBe(idCodeS);
+    expect(idCodeSRacemic).toBe(idCodeRacemic);
+
+
+  })
 });