wienernumbersdescriptortest.java

化学图形处理软件

/* $RCSfile$
 * $Author: egonw $
 * $Date: 2007-01-04 17:32:54 +0000 (Do, 04 Jan 2007) $
 * $Revision: 7635 $
 * 
 * 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 junit.framework.Test;
import junit.framework.TestSuite;

import org.openscience.cdk.DefaultChemObjectBuilder;
import org.openscience.cdk.exception.CDKException;
import org.openscience.cdk.interfaces.IAtomContainer;
import org.openscience.cdk.qsar.IMolecularDescriptor;
import org.openscience.cdk.qsar.descriptors.molecular.WienerNumbersDescriptor;
import org.openscience.cdk.qsar.result.DoubleArrayResult;
import org.openscience.cdk.smiles.SmilesParser;
import org.openscience.cdk.test.CDKTestCase;
import org.openscience.cdk.tools.manipulator.AtomContainerManipulator;

/**
 * @cdk.module test-qsar
 */
public class WienerNumbersDescriptorTest extends CDKTestCase {

    public WienerNumbersDescriptorTest() {
    }

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

    public void testWienerNumbersDescriptor() throws ClassNotFoundException, CDKException, java.lang.Exception {
        double [] testResult = {18, 2};
        IMolecularDescriptor descriptor = new WienerNumbersDescriptor();
        SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());
        IAtomContainer mol = sp.parseSmiles("[H]C([H])([H])C([H])([H])C(=O)O");
        AtomContainerManipulator.removeHydrogens(mol);
        DoubleArrayResult retval = (DoubleArrayResult) descriptor.calculate(mol).getValue();
        // OK: assertEquals(testResult[0], retval.get(0), 0.0001);
        assertEquals(testResult[1], retval.get(1), 0.0001);
    }
}