Merge pull request #172 from cdk/DyAromSValence

Looks good.
cdk · Nov 10, 2015 · c4c50b3 · c4c50b3
2 parents 81c437a + e9e3fd5
commit c4c50b3
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Showing 2 changed files with 7 additions and 1 deletion.
diff --git a/base/standard/src/main/java/org/openscience/cdk/aromaticity/DaylightModel.java b/base/standard/src/main/java/org/openscience/cdk/aromaticity/DaylightModel.java
@@ -271,10 +271,12 @@ private static boolean normal(int element, int charge, int valence) {
                 if (charge == +1) return valence == 4;
                 return charge == 0 && (valence == 3 || (valence == 5 && element == NITROGEN));
             case OXYGEN:
+                if (charge == +1) return valence == 3;
+                return charge == 0 && valence == 2;
             case SULPHUR:
             case SELENIUM:
                 if (charge == +1) return valence == 3;
-                return charge == 0 && valence == 2;
+                return charge == 0 && (valence == 2 || valence == 4 || valence == 6);
         }
         return false;
     }

diff --git a/base/test-standard/src/test/java/org/openscience/cdk/aromaticity/DaylightModelTest.java b/base/test-standard/src/test/java/org/openscience/cdk/aromaticity/DaylightModelTest.java
@@ -208,6 +208,10 @@ public void abnormalValence_nitrogenCation() throws Exception {
         test(smiles("C1=CC(=C([N+]=C1)N)[N+](=O)[O-]"), 1, 1, 1, 1, -1, 1, -1, -1, -1, -1);
     }
 
+    @Test public void thiazole1oxide() throws Exception {
+        test(smiles("O=S1C=NC=C1"), -1, 2, 1, 1, 1, 1);
+    }
+
     static IAtomContainer addHydrogens(IAtomContainer container) throws CDKException {
         AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(container);
         CDKHydrogenAdder.getInstance(container.getBuilder()).addImplicitHydrogens(container);