1 /* Copyright (C) 2007 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.DefaultChemObjectBuilder; 25 import org.openscience.cdk.interfaces.IAtomContainer; 26 import org.openscience.cdk.qsar.result.DoubleResult; 27 import org.openscience.cdk.smiles.SmilesParser; 28 29 import static org.hamcrest.Matchers.closeTo; 30 31 /** 32 * TestSuite for the VAdjMaDescriptor. 33 * 34 * @cdk.module test-qsarmolecular 35 */ 36 public class VAdjMaDescriptorTest extends MolecularDescriptorTest { 37 38 @Before setUp()39 public void setUp() throws Exception { 40 setDescriptor(VAdjMaDescriptor.class); 41 } 42 ignoreCalculate_IAtomContainer()43 public void ignoreCalculate_IAtomContainer() { 44 Assert.fail("Not tested"); 45 } 46 47 @Test testCyclic()48 public void testCyclic() throws Exception { 49 SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance()); 50 IAtomContainer mol = sp.parseSmiles("C1CCC2CCCCC2C1"); 51 Assert.assertThat(((DoubleResult) descriptor.calculate(mol).getValue()).doubleValue(), closeTo(4.459, 0.001)); 52 } 53 54 @Test testLinear()55 public void testLinear() throws Exception { 56 SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance()); 57 IAtomContainer mol = sp.parseSmiles("CCCCCCCCCC"); 58 Assert.assertThat(((DoubleResult) descriptor.calculate(mol).getValue()).doubleValue(), closeTo(4.17, 0.001)); 59 } 60 61 @Test testCompound()62 public void testCompound() throws Exception { 63 SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance()); 64 IAtomContainer mol = sp.parseSmiles("CCCCC1CCCCC1"); 65 Assert.assertThat(((DoubleResult) descriptor.calculate(mol).getValue()).doubleValue(), closeTo(4.322, 0.001)); 66 } 67 } 68