Added reading of the single electron counts for the CDK atom types

Change-Id: Id2c434e7ff61a54040e1f76d3df879be251efef5 Signed-off-by: ngn <jeliazkova.nina@gmail.com>
cdk · May 19, 2012 · cf897ab · cf897ab
1 parent 403ac57
commit cf897ab
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diff --git a/src/main/org/openscience/cdk/CDKConstants.java b/src/main/org/openscience/cdk/CDKConstants.java
@@ -314,6 +314,9 @@ public class CDKConstants {
     /** Used as property key for indicating the HOSE code for a certain atom type. */
     public static final String LONE_PAIR_COUNT = "cdk:Lone Pair Count";
 
+    /** Used as property key for indicating the number of single electrons on the atom type. */
+    public static final String SINGLE_ELECTRON_COUNT = "cdk:Lone Pair Count";
+
 }
 
 
diff --git a/src/main/org/openscience/cdk/config/atomtypes/OWLAtomTypeHandler.java b/src/main/org/openscience/cdk/config/atomtypes/OWLAtomTypeHandler.java
@@ -101,6 +101,8 @@ private void endAtomTypeElement(String local) {
     		currentAtomType.setFormalNeighbourCount(Integer.parseInt(currentChars));
     	} else if ("lonePairCount".equals(local)) {
     		currentAtomType.setProperty(CDKConstants.LONE_PAIR_COUNT, Integer.parseInt(currentChars));
+    	} else if ("singleElectronCount".equals(local)) {
+    		currentAtomType.setProperty(CDKConstants.SINGLE_ELECTRON_COUNT, Integer.parseInt(currentChars));
     	} else if ("piBondCount".equals(local)) {
     		currentAtomType.setProperty(CDKConstants.PI_BOND_COUNT, Integer.parseInt(currentChars));
     	}

diff --git a/src/test/org/openscience/cdk/config/atomtypes/OWLAtomTypeReaderTest.java b/src/test/org/openscience/cdk/config/atomtypes/OWLAtomTypeReaderTest.java
@@ -59,6 +59,7 @@ public class OWLAtomTypeReaderTest extends CDKTestCase {
 		"    <at:lonePairCount>0</at:lonePairCount>" +
 		"    <at:formalNeighbourCount>4</at:formalNeighbourCount>" +
 		"    <at:piBondCount>0</at:piBondCount>" +
+		"    <at:singleElectronCount>0</at:singleElectronCount>" +
 		"  </at:AtomType>" +
 		"</rdf:RDF>";
 
@@ -103,6 +104,7 @@ public void testReadAtomTypes_CDK() {
     	Assert.assertEquals(4, atomType.getFormalNeighbourCount().intValue());
     	Assert.assertEquals(0, atomType.getProperty(CDKConstants.LONE_PAIR_COUNT));
     	Assert.assertEquals(0, atomType.getProperty(CDKConstants.PI_BOND_COUNT));
+    	Assert.assertEquals(0, atomType.getProperty(CDKConstants.SINGLE_ELECTRON_COUNT));
     }
 
 }