Added a unit test for C.sp2 perception with SINGLE_OR_DOUBLE bonds

Change-Id: Ic1de95e700e6d52adc3b89f97dc2caf78d07ddac Signed-off-by: John May <john.wilkinsonmay@gmail.com>
gilleain · Nov 9, 2012 · 8956530 · 8956530
1 parent 6f26188
commit 8956530
Showing 1 changed file with 21 additions and 0 deletions.
diff --git a/src/test/org/openscience/cdk/atomtype/CDKAtomTypeMatcherTest.java b/src/test/org/openscience/cdk/atomtype/CDKAtomTypeMatcherTest.java
@@ -2092,6 +2092,27 @@ public void fix_Ca_1() throws Exception {
         assertAtomTypes(testedAtomTypes, expectedTypes, molecule);
     }
 
+    @Test public void testBenzene_SingleOrDouble() throws Exception {
+        String[] expectedTypes = {
+            "C.sp2",
+            "C.sp2",
+            "C.sp2",
+            "C.sp2",
+            "C.sp2",
+            "C.sp2"
+        };
+        IAtomContainer molecule = new AtomContainer();
+        molecule.add(new Ring(6, "C"));
+        for (IBond bond : molecule.bonds()) {
+            bond.setOrder(IBond.Order.UNSET);
+            bond.setFlag(CDKConstants.SINGLE_OR_DOUBLE, true);
+        }
+        for (IAtom atom : molecule.atoms()) {
+            atom.setImplicitHydrogenCount(1);
+        }
+        assertAtomTypes(testedAtomTypes, expectedTypes, molecule);
+    }
+
     @Test public void testPyrrole() throws Exception {
 		String[] expectedTypes = {
 			"C.sp2",