Also double check the single electron counts (fixes bug #1382)

cdk · Aug 10, 2016 · 1f8cd45 · 1f8cd45
1 parent b06df5a
commit 1f8cd45
Showing 1 changed file with 7 additions and 0 deletions.
diff --git a/base/core/src/main/java/org/openscience/cdk/atomtype/CDKAtomTypeMatcher.java b/base/core/src/main/java/org/openscience/cdk/atomtype/CDKAtomTypeMatcher.java
@@ -2518,6 +2518,13 @@ private boolean isAcceptable(IAtom atom, IAtomContainer container, IAtomType typ
         if (atom.getFormalCharge() != CDKConstants.UNSET && !atom.getFormalCharge().equals(type.getFormalCharge()))
             return false;
 
+        // confirm single electron count
+        if (type.getProperty(CDKConstants.SINGLE_ELECTRON_COUNT) != null) {
+            int count = countSingleElectrons(container, atom);
+            if (count != type.getProperty(CDKConstants.SINGLE_ELECTRON_COUNT, Integer.class).intValue())
+                return false;
+        }
+
         return true;
     }