aromaticitycalculatortest.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) 2007  Egon Willighagen <[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.aromaticity;

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

import org.openscience.cdk.DefaultChemObjectBuilder;
import org.openscience.cdk.aromaticity.AromaticityCalculator;
import org.openscience.cdk.exception.CDKException;
import org.openscience.cdk.interfaces.IMolecule;
import org.openscience.cdk.interfaces.IRing;
import org.openscience.cdk.interfaces.IRingSet;
import org.openscience.cdk.ringsearch.AllRingsFinder;
import org.openscience.cdk.smiles.SmilesParser;
import org.openscience.cdk.test.CDKTestCase;

/**
 * @cdk.module test-standard
 */
public class AromaticityCalculatorTest extends CDKTestCase {

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

	public static Test suite() {
		return new TestSuite(AromaticityCalculatorTest.class);
	}
	
	public void testIsAromatic_IRing_IAtomContainer() throws CDKException {
		SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());

		IMolecule mol = sp.parseSmiles("c1ccncc1");
		IRingSet rs = (new AllRingsFinder()).findAllRings(mol);

		assertEquals(1, rs.getAtomContainerCount());
		assertTrue(AromaticityCalculator.isAromatic((IRing)rs.getAtomContainer(0), mol));
	}
	
}