Added a unit test for the double brackets SMILES bug

Change-Id: Ib956b78ba268c2ab8f452e70e4c0b619a5e774aa Signed-off-by: John May <john.wilkinsonmay@gmail.com>
cdk · Jun 3, 2013 · 8abc4a0 · 8abc4a0
1 parent 3f48463
commit 8abc4a0
Showing 1 changed file with 15 additions and 0 deletions.
diff --git a/src/test/org/openscience/cdk/smiles/SmilesGeneratorTest.java b/src/test/org/openscience/cdk/smiles/SmilesGeneratorTest.java
@@ -837,6 +837,21 @@ private void fixCarbonHCount(IAtomContainer mol) {
         String smiles = smilesGenerator.createSMILES(mol);
         Assert.assertTrue(smiles.indexOf("[nH]") >= 0);
     }
+
+    /**
+     * @cdk.bug 1300
+     */
+    @Test public void testDoubleBracketProblem() throws Exception {
+        IAtomContainer mol = MoleculeFactory.makePyrrole();
+        mol.getAtom(1).setFormalCharge(-1);
+        AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(mol);
+        CDKHueckelAromaticityDetector.detectAromaticity(mol);
+
+        SmilesGenerator smilesGenerator = new SmilesGenerator();
+        smilesGenerator.setUseAromaticityFlag(true);
+        String smiles = smilesGenerator.createSMILES(mol);
+        Assert.assertFalse(smiles.contains("[[nH]-]"));
+    }
 
     /**
      * @cdk.bug 2051597