[Cdk-commits] SF.net SVN: cdk: [7604] trunk/cdk/src/org/openscience/cdk/test/qsar/ descriptors/molecular/FragmentComplexityDescriptorTest.java

[<ch...@us...>]

Revision: 7604
          http://svn.sourceforge.net/cdk/?rev=7604&view=rev
Author:   chhoppe
Date:     2007-01-03 03:17:16 -0800 (Wed, 03 Jan 2007)

Log Message:
-----------
test for the FragmentComplexityDescriptor

Added Paths:
-----------
    trunk/cdk/src/org/openscience/cdk/test/qsar/descriptors/molecular/FragmentComplexityDescriptorTest.java

Added: trunk/cdk/src/org/openscience/cdk/test/qsar/descriptors/molecular/FragmentComplexityDescriptorTest.java
===================================================================
--- trunk/cdk/src/org/openscience/cdk/test/qsar/descriptors/molecular/FragmentComplexityDescriptorTest.java	                        (rev 0)
+++ trunk/cdk/src/org/openscience/cdk/test/qsar/descriptors/molecular/FragmentComplexityDescriptorTest.java	2007-01-03 11:17:16 UTC (rev 7604)
@@ -0,0 +1,87 @@
+package org.openscience.cdk.test.qsar.descriptors.molecular;
+
+import java.io.InputStream;
+import java.util.List;
+
+import junit.framework.Test;
+import junit.framework.TestSuite;
+
+import org.openscience.cdk.Molecule;
+import org.openscience.cdk.exception.CDKException;
+import org.openscience.cdk.interfaces.IAtomContainer;
+import org.openscience.cdk.interfaces.IMolecule;
+import org.openscience.cdk.io.MDLReader;
+import org.openscience.cdk.qsar.IMolecularDescriptor;
+import org.openscience.cdk.qsar.descriptors.molecular.FragmentComplexityDescriptor;
+import org.openscience.cdk.qsar.result.DoubleResult;
+import org.openscience.cdk.test.CDKTestCase;
+import org.openscience.cdk.tools.GenerateFragments;
+import org.openscience.cdk.tools.HydrogenAdder;
+
+/**
+ * TestSuite that runs all QSAR tests.
+ * @author      chhoppe from EUROSCREEN
+ * @cdk.module test-qsar
+ */
+public class FragmentComplexityDescriptorTest extends CDKTestCase{
+	
+	public  FragmentComplexityDescriptorTest() {}
+	
+	public static Test suite() {
+		return new TestSuite(FragmentComplexityDescriptorTest.class);
+	}
+	   
+	public void test1FragmentComplexityDescriptor() throws ClassNotFoundException, CDKException, java.lang.Exception {
+		IMolecularDescriptor descriptor = new FragmentComplexityDescriptor();
+		String filename = "data/mdl/murckoTest1.mol";
+    	//System.out.println("\nFragmentComplexityTest: " + filename);
+    	InputStream ins = this.getClass().getClassLoader().getResourceAsStream(filename);
+    	GenerateFragments gf=new GenerateFragments();
+    	double Complexity=0;
+    	HydrogenAdder hAdder = new HydrogenAdder();
+        try {
+        	MDLReader reader = new MDLReader(ins);
+        	Molecule mol = (Molecule)reader.read(new Molecule());
+        	gf.generateMurckoFragments(mol,false,false,4);
+        	List setOfFragments=gf.getMurckoFrameworks();
+        	for (int i=0;i<setOfFragments.size();i++){
+        		hAdder.addExplicitHydrogensToSatisfyValency((IMolecule) setOfFragments.get(i));
+        		Complexity=((DoubleResult)descriptor.calculate((IAtomContainer) setOfFragments.get(i)).getValue()).doubleValue();
+        		//System.out.println("Complexity:"+Complexity);
+        	}
+    	 }catch (Exception e){
+	        	System.out.println("Error in test1FragmentComplexityDescriptor:");
+	        	e.printStackTrace();
+	        }
+    	 assertEquals(659.00,Complexity , 0.01);
+	}
+	
+	public void test2FragmentComplexityDescriptor() throws ClassNotFoundException, CDKException, java.lang.Exception {
+		IMolecularDescriptor descriptor = new FragmentComplexityDescriptor();
+		String filename = "data/mdl/murckoTest10.mol";
+    	//System.out.println("\nFragmentComplexityTest: " + filename);
+    	InputStream ins = this.getClass().getClassLoader().getResourceAsStream(filename);
+    	GenerateFragments gf=new GenerateFragments();
+    	double Complexity=0;
+    	HydrogenAdder hAdder = new HydrogenAdder();
+        try {
+        	MDLReader reader = new MDLReader(ins);
+        	Molecule mol = (Molecule)reader.read(new Molecule());
+        	gf.generateMurckoFragments(mol,false,false,4);
+        	List setOfFragments=gf.getMurckoFrameworks();
+        	for (int i=0;i<setOfFragments.size();i++){
+        		hAdder.addExplicitHydrogensToSatisfyValency((IMolecule) setOfFragments.get(i));
+        		Complexity=((DoubleResult)descriptor.calculate((IAtomContainer) setOfFragments.get(i)).getValue()).doubleValue();
+        		//System.out.println("Complexity:"+Complexity);
+        	}
+    	 }catch (Exception e){
+	        	System.out.println("Error in test1FragmentComplexityDescriptor:");
+	        	e.printStackTrace();
+	        }
+    	 assertEquals(544.01,Complexity , 0.01);
+	}
+	
+	
+}
+
+ 
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