aromaticbondscountdescriptortest.java

化学图形处理软件

/* $RCSfile$
 * $Author: egonw $
 * $Date: 2007-05-05 12:46:01 +0000 (Sa, 05 Mai 2007) $
 * $Revision: 8302 $
 * 
 * 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.molecular;

import java.util.Iterator;

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

import org.openscience.cdk.CDKConstants;
import org.openscience.cdk.DefaultChemObjectBuilder;
import org.openscience.cdk.exception.CDKException;
import org.openscience.cdk.interfaces.IAtomContainer;
import org.openscience.cdk.interfaces.IBond;
import org.openscience.cdk.interfaces.IMolecule;
import org.openscience.cdk.qsar.IMolecularDescriptor;
import org.openscience.cdk.qsar.descriptors.molecular.AromaticBondsCountDescriptor;
import org.openscience.cdk.qsar.result.IntegerResult;
import org.openscience.cdk.smiles.SmilesParser;
import org.openscience.cdk.templates.MoleculeFactory;
import org.openscience.cdk.test.CDKTestCase;

/**
 * TestSuite that runs all QSAR tests.
 *
 * @cdk.module test-qsar
 */

public class AromaticBondsCountDescriptorTest extends CDKTestCase {

    public AromaticBondsCountDescriptorTest() {
    }

    public static Test suite() {
        return new TestSuite(AromaticBondsCountDescriptorTest.class);
    }

    public void testAromaticBondsCountDescriptor() throws ClassNotFoundException, CDKException, java.lang.Exception {
        IMolecularDescriptor descriptor = new AromaticBondsCountDescriptor();
        Object[] params = {new Boolean(true)};
        descriptor.setParameters(params);
        SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());
        IAtomContainer mol = sp.parseSmiles("CCOc1ccccc1"); // ethanol
        assertEquals(6, ((IntegerResult) descriptor.calculate(mol).getValue()).intValue());
    }
    
    public void testViaFlags() throws Exception {
    	IMolecule molecule = MoleculeFactory.makeBenzene();
    	for (Iterator bonds=molecule.bonds(); bonds.hasNext();) {
    		((IBond)bonds.next()).setFlag(CDKConstants.ISAROMATIC, true);
    	}
    	IMolecularDescriptor descriptor = new AromaticBondsCountDescriptor();
    	assertEquals(6, ((IntegerResult) descriptor.calculate(molecule).getValue()).intValue());
    }

}