deducebondsystemtooltest.java

化学图形处理软件

/* $Revision: 7635 $ $Author: egonw $ $Date: 2007-01-04 18:32:54 +0100 (Thu, 04 Jan 2007) $
 *
 * Copyright (C) 2006-2007  Rajarshi Guha <[e-mail]>
 *
 * 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.smiles;

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.exception.InvalidSmilesException;
import org.openscience.cdk.interfaces.IBond;
import org.openscience.cdk.interfaces.IMolecule;
import org.openscience.cdk.smiles.DeduceBondSystemTool;
import org.openscience.cdk.smiles.SmilesParser;
import org.openscience.cdk.test.CDKTestCase;
import org.openscience.cdk.tools.manipulator.AtomContainerManipulator;

/**
 *
 * @author         Rajarshi Guha
 * @cdk.created    2006-09-18
 * @cdk.module     test-smiles
 */
public class DeduceBondSystemToolTest extends CDKTestCase {

    public DeduceBondSystemToolTest(String name) {
        super(name);
    }

    /**
     * A unit test suite for JUnit
     *
     * @return The test suite
     */
    public static Test suite() {
        return new TestSuite(DeduceBondSystemToolTest.class);
    }

    public void testPyrrole() throws Exception {
        String smiles = "c2ccc3n([H])c1ccccc1c3(c2)";
        SmilesParser smilesParser = new SmilesParser(DefaultChemObjectBuilder.getInstance());
        IMolecule molecule = smilesParser.parseSmiles(smiles);
        DeduceBondSystemTool dbst = new DeduceBondSystemTool();
        molecule = dbst.fixAromaticBondOrders(molecule);
        assertNotNull(molecule);

        molecule = (IMolecule) AtomContainerManipulator.removeHydrogens(molecule);
        for (int i = 0; i < molecule.getBondCount(); i++) {
        	IBond bond = molecule.getBond(i);
        	assertTrue(bond.getFlag(CDKConstants.ISAROMATIC));
        }
    }
}