[Cdk-commits] SF.net SVN: cdk: [8147] trunk/cdk/src/org/openscience/cdk/test/qsar/ descriptors

[<mig...@us...>]

Revision: 8147
          http://svn.sourceforge.net/cdk/?rev=8147&view=rev
Author:   miguelrojasch
Date:     2007-03-18 05:21:43 -0700 (Sun, 18 Mar 2007)

Log Message:
-----------
more tests

Modified Paths:
--------------
    trunk/cdk/src/org/openscience/cdk/test/qsar/descriptors/atomic/IPAtomicDescriptorTest.java
    trunk/cdk/src/org/openscience/cdk/test/qsar/descriptors/molecular/IPMolecularDescriptorTest.java

Modified: trunk/cdk/src/org/openscience/cdk/test/qsar/descriptors/atomic/IPAtomicDescriptorTest.java
===================================================================
--- trunk/cdk/src/org/openscience/cdk/test/qsar/descriptors/atomic/IPAtomicDescriptorTest.java	2007-03-18 11:36:05 UTC (rev 8146)
+++ trunk/cdk/src/org/openscience/cdk/test/qsar/descriptors/atomic/IPAtomicDescriptorTest.java	2007-03-18 12:21:43 UTC (rev 8147)
@@ -334,7 +334,7 @@
         assertEquals(resultAccordingNIST, result, 0.11);
         
         IReactionSet reactionSet = descriptor.getReactionSet();
-		assertEquals(1, reactionSet.getReactionCount());
+		assertEquals(5, reactionSet.getReactionCount());
         
     }
     /**
@@ -360,7 +360,7 @@
         assertEquals(resultAccordingNIST, result, 0.21);
         
         IReactionSet reactionSet = descriptor.getReactionSet();
-		assertEquals(1, reactionSet.getReactionCount());
+		assertEquals(3, reactionSet.getReactionCount());
         
     }
     /**
@@ -386,6 +386,31 @@
         assertEquals(resultAccordingNIST, result, 0.3);
         
         IReactionSet reactionSet = descriptor.getReactionSet();
+		assertEquals(3, reactionSet.getReactionCount());
+        
+    }
+    
+    /**
+     * A unit test for JUnit with OC(C#CC)(C)C
+     * 
+     * @throws ClassNotFoundException
+     * @throws CDKException
+     * @throws java.lang.Exception
+     */
+    public void testIDescriptor5() throws ClassNotFoundException, CDKException, java.lang.Exception{
+        
+		SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());
+		IMolecule mol = sp.parseSmiles("OC(C#CC)(C)C");
+
+		HydrogenAdder hAdder = new HydrogenAdder();
+		hAdder.addExplicitHydrogensToSatisfyValency(mol);
+		
+		LonePairElectronChecker lpcheck = new LonePairElectronChecker();
+		lpcheck.newSaturate(mol);
+		
+		descriptor.calculate(mol.getAtom(0),mol);
+        
+        IReactionSet reactionSet = descriptor.getReactionSet();
 		assertEquals(1, reactionSet.getReactionCount());
         
     }

Modified: trunk/cdk/src/org/openscience/cdk/test/qsar/descriptors/molecular/IPMolecularDescriptorTest.java
===================================================================
--- trunk/cdk/src/org/openscience/cdk/test/qsar/descriptors/molecular/IPMolecularDescriptorTest.java	2007-03-18 11:36:05 UTC (rev 8146)
+++ trunk/cdk/src/org/openscience/cdk/test/qsar/descriptors/molecular/IPMolecularDescriptorTest.java	2007-03-18 12:21:43 UTC (rev 8147)
@@ -214,6 +214,6 @@
 		
 		IReactionSet reactionSet = descriptor.getReactionSet();
 		
-        assertEquals(1, reactionSet.getReactionCount());
+        assertEquals(3, reactionSet.getReactionCount());
     }
 }


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