effectiveatompolarizabilitydescriptortest.java

化学图形处理软件

/* $RCSfile$
 * $Author: egonw $
 * $Date: 2006-03-30 00:42:34 +0200 (Thu, 30 Mar 2006) $
 * $Revision: 5865 $
 * 
 * Copyright (C) 2004-2007  The Chemistry Development Kit (CDK) project
 * 
 * Contact: [e-mail]
 * 
 * This program is free software; you can redistribute it and/or
 * modify it under the terms of the GNU Lesser General Public License
 * as published by the Free Software Foundation; either version 2.1
 * of the License, or (at your option) any later version.
 * 
 * This program is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU Lesser General Public License for more details.
 * 
 * You should have received a copy of the GNU Lesser General Public License
 * along with this program; if not, write to the Free Software
 * Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA. 
 */
package org.openscience.cdk.test.qsar.descriptors.atomic;

import junit.framework.Test;
import junit.framework.TestSuite;

import org.openscience.cdk.DefaultChemObjectBuilder;
import org.openscience.cdk.exception.CDKException;
import org.openscience.cdk.interfaces.IMolecule;
import org.openscience.cdk.qsar.IAtomicDescriptor;
import org.openscience.cdk.qsar.descriptors.atomic.EffectiveAtomPolarizabilityDescriptor;
import org.openscience.cdk.qsar.result.DoubleResult;
import org.openscience.cdk.smiles.SmilesParser;
import org.openscience.cdk.test.CDKTestCase;
import org.openscience.cdk.tools.HydrogenAdder;

/**
 * TestSuite that runs all QSAR tests.
 *
 * @cdk.module test-qsar
 */
 
public class EffectiveAtomPolarizabilityDescriptorTest extends CDKTestCase {
	
	public  EffectiveAtomPolarizabilityDescriptorTest() {}
    
	public static Test suite() {
		return new TestSuite(EffectiveAtomPolarizabilityDescriptorTest.class);
	}
	/**
	 *  A unit test for JUnit with 2-(dimethylamino)ethyl)amino
	 */
	public void testEffectivePolarizabilityDescriptor() throws ClassNotFoundException, CDKException, java.lang.Exception {
        double [] testResult = {4.7253,6.1345,6.763,6.925,5.41,5.41};
        IAtomicDescriptor descriptor = new EffectiveAtomPolarizabilityDescriptor();
        
        SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());
        IMolecule mol = sp.parseSmiles("NCCN(C)(C)");
        HydrogenAdder hAdder = new HydrogenAdder();
		hAdder.addExplicitHydrogensToSatisfyValency(mol);
        
        for (int i = 0 ; i < 6 ; i++){
			double result= ((DoubleResult)descriptor.calculate(mol.getAtom(i),mol).getValue()).doubleValue();
			assertEquals(testResult[i],result,0.01);
		}
    }
	/**
	 *  A unit test for JUnit with Ethyl chloride
	 */
	public void testPolarizabilityDescriptor_Ethyl_chloride()throws Exception {
		double [] testResult={4.8445,5.824,4.6165};/* from Petra online: http://www2.chemie.uni-erlangen.de/services/petra/smiles.phtml*/
		EffectiveAtomPolarizabilityDescriptor descriptor = new EffectiveAtomPolarizabilityDescriptor();
        
		SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());
		IMolecule mol = sp.parseSmiles("CCCl");
		HydrogenAdder hAdder = new HydrogenAdder();
		hAdder.addExplicitHydrogensToSatisfyValency(mol);
		for (int i = 0 ; i < 3 ; i++){
			double result= ((DoubleResult)descriptor.calculate(mol.getAtom(i),mol).getValue()).doubleValue();
			assertEquals(testResult[i],result,0.01);
		}
	}
	/**
	 *  A unit test for JUnit with Allyl bromide
	 */
	public void testPolarizabilityDescriptor_Allyl_bromide()throws Exception {
		double testResult = 6.1745; /* from Petra online: http://www2.chemie.uni-erlangen.de/services/petra/smiles.phtml*/
		EffectiveAtomPolarizabilityDescriptor descriptor = new EffectiveAtomPolarizabilityDescriptor();
        
		SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());
		IMolecule mol = sp.parseSmiles("C=CCBr");
		HydrogenAdder hAdder = new HydrogenAdder();
		hAdder.addExplicitHydrogensToSatisfyValency(mol);
		
		double result= ((DoubleResult)descriptor.calculate(mol.getAtom(3),mol).getValue()).doubleValue();
		assertEquals(testResult,result,0.01);
	}
	/**
	 *  A unit test for JUnit with Isopentyl iodide
	 */
	public void testPolarizabilityDescriptor_Isopentyl_iodide()throws Exception {
		double[] testResult = {8.3585,6.1118,6.1118,9.081,10.526,8.69}; /* from Petra online: http://www2.chemie.uni-erlangen.de/services/petra/smiles.phtml*/
		EffectiveAtomPolarizabilityDescriptor descriptor = new EffectiveAtomPolarizabilityDescriptor();
        
		SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());
		IMolecule mol = sp.parseSmiles("C(C)(C)CCI");
		HydrogenAdder hAdder = new HydrogenAdder();
		hAdder.addExplicitHydrogensToSatisfyValency(mol);
		
		for (int i = 0 ; i < 6 ; i++){
			double result= ((DoubleResult)descriptor.calculate(mol.getAtom(i),mol).getValue()).doubleValue();
			assertEquals(testResult[i],result,0.01);
		}
	}
	/**
	 *  A unit test for JUnit with Ethoxy ethane
	 */
	public void testPolarizabilityDescriptor_Ethoxy_ethane()throws Exception {
		double testResult = 5.207; /* from Petra online: http://www2.chemie.uni-erlangen.de/services/petra/smiles.phtml*/
		EffectiveAtomPolarizabilityDescriptor descriptor = new EffectiveAtomPolarizabilityDescriptor();
        
		SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());
		IMolecule mol = sp.parseSmiles("CCOCC");
		HydrogenAdder hAdder = new HydrogenAdder();
		hAdder.addExplicitHydrogensToSatisfyValency(mol);
		
		double result= ((DoubleResult)descriptor.calculate(mol.getAtom(2),mol).getValue()).doubleValue();
		assertEquals(testResult,result,0.01);
	}
	/**
	 *  A unit test for JUnit with Ethanolamine
	 */
	public void testPolarizabilityDescriptor_Ethanolamine()throws Exception {
		double [] testResult={4.2552,5.1945,4.883,3.595}; /* from Petra online: http://www2.chemie.uni-erlangen.de/services/petra/smiles.phtml*/
		EffectiveAtomPolarizabilityDescriptor descriptor = new EffectiveAtomPolarizabilityDescriptor();
        
		SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());
		IMolecule mol = sp.parseSmiles("NCCO");
		HydrogenAdder hAdder = new HydrogenAdder();
		hAdder.addExplicitHydrogensToSatisfyValency(mol);
		for (int i = 0 ; i < 4 ; i++){
			double result= ((DoubleResult)descriptor.calculate(mol.getAtom(i),mol).getValue()).doubleValue();
			assertEquals(testResult[i],result,0.01);
		}
	}
	/**
	 *  A unit test for JUnit with Allyl mercaptan
	 */
	public void testPolarizabilityDescriptor_Allyl_mercaptan()throws Exception {
		double[] testResult = {5.2995,6.677,7.677,6.2545}; /* from Petra online: http://www2.chemie.uni-erlangen.de/services/petra/smiles.phtml*/
		EffectiveAtomPolarizabilityDescriptor descriptor = new EffectiveAtomPolarizabilityDescriptor();
        
		SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());
		IMolecule mol = sp.parseSmiles("C=CCS");
		HydrogenAdder hAdder = new HydrogenAdder();
		hAdder.addExplicitHydrogensToSatisfyValency(mol);
		for (int i = 0 ; i < 4 ; i++){
			double result= ((DoubleResult)descriptor.calculate(mol.getAtom(i),mol).getValue()).doubleValue();
			assertEquals(testResult[i],result,0.02);
		}
	}
}