1 /* Copyright (C) 2011 Egon Willighagen <egonw@users.sf.net> 2 * 3 * Contact: cdk-devel@lists.sourceforge.net 4 * 5 * This program is free software; you can redistribute it and/or 6 * modify it under the terms of the GNU Lesser General Public License 7 * as published by the Free Software Foundation; either version 2.1 8 * of the License, or (at your option) any later version. 9 * 10 * This program is distributed in the hope that it will be useful, 11 * but WITHOUT ANY WARRANTY; without even the implied warranty of 12 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 13 * GNU Lesser General Public License for more details. 14 * 15 * You should have received a copy of the GNU Lesser General Public License 16 * along with this program; if not, write to the Free Software 17 * Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA. 18 */ 19 package org.openscience.cdk.qsar.descriptors.molecular; 20 21 import org.junit.Assert; 22 import org.junit.Before; 23 import org.junit.Test; 24 import org.openscience.cdk.exception.CDKException; 25 import org.openscience.cdk.exception.InvalidSmilesException; 26 import org.openscience.cdk.interfaces.IAtomContainer; 27 import org.openscience.cdk.silent.SilentChemObjectBuilder; 28 import org.openscience.cdk.qsar.result.DoubleResult; 29 import org.openscience.cdk.smiles.SmilesParser; 30 31 /** 32 * @cdk.module test-qsarmolecular 33 */ 34 public class VABCDescriptorTest extends MolecularDescriptorTest { 35 36 @Before setUp()37 public void setUp() throws Exception { 38 setDescriptor(VABCDescriptor.class); 39 } 40 41 @Test testIronChloride()42 public void testIronChloride() throws InvalidSmilesException, CDKException { 43 IAtomContainer ironChloride = new SmilesParser(SilentChemObjectBuilder.getInstance()).parseSmiles("Cl[Fe]Cl"); 44 Assert.assertEquals(Double.NaN, ((DoubleResult) descriptor.calculate(ironChloride).getValue()).doubleValue(), 45 0.01); 46 } 47 48 } 49