From: Matteo F. <mf...@us...> - 2004-12-03 14:55:24
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Update of /cvsroot/cdk/cdk/src/org/openscience/cdk/test/qsar In directory sc8-pr-cvs1.sourceforge.net:/tmp/cvs-serv32194/src/org/openscience/cdk/test/qsar Added Files: KappaShapeIndicesDescriptorTest.java Log Message: added 3 kappa shape indeces descriptors from Kier and Hall, and test class --- NEW FILE: KappaShapeIndicesDescriptorTest.java --- /* $RCSfile: KappaShapeIndicesDescriptorTest.java,v $ * $Author: mfe4 $ * $Date: 2004/12/03 14:55:15 $ * $Revision: 1.1 $ * * Copyright (C) 2004 The Chemistry Development Kit (CDK) project * * Contact: cdk...@li... * * 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., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA. */ package org.openscience.cdk.test.qsar; import org.openscience.cdk.qsar.*; import junit.framework.Test; import junit.framework.TestCase; import junit.framework.TestSuite; import org.openscience.cdk.AtomContainer; import org.openscience.cdk.tools.manipulator.AtomContainerManipulator; import org.openscience.cdk.smiles.SmilesParser; import org.openscience.cdk.exception.CDKException; import java.util.ArrayList; import java.io.*; /** * TestSuite that runs all QSAR tests. * * @cdk.module test */ public class KappaShapeIndicesDescriptorTest extends TestCase { public KappaShapeIndicesDescriptorTest() {} public static Test suite() { return new TestSuite(KappaShapeIndicesDescriptorTest.class); } public void testKappaShapeIndicesDescriptor() throws ClassNotFoundException, CDKException, java.lang.Exception { double [] testResult={ 5,2.25, 14}; Descriptor descriptor = new KappaShapeIndicesDescriptor(); SmilesParser sp = new SmilesParser(); AtomContainer mol = sp.parseSmiles("O=C(O)CC"); AtomContainerManipulator acm = new AtomContainerManipulator(); acm.removeHydrogens(mol); ArrayList retval = (ArrayList)descriptor.calculate(mol); // position 0 = kier1 // positions 1 = kier2 // THIS IS OK: assertEquals(testResult[1], ((Double)retval.get(1)).doubleValue(), 0.0001); // THIS IS OK: assertEquals(testResult[0], ((Double)retval.get(0)).doubleValue(), 0.0001); assertEquals(testResult[2], ((Double)retval.get(2)).doubleValue(), 0.0001); } } |