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[Cdk-commits] CVS: cdk/src/org/openscience/cdk/test/qsar AromaticAtomsCountDescriptorTest.java,NONE,1.1 IsProtonInAromaticSystemDescriptorTest.java,NONE,1.1 IsProtonInConjugatedPiSystemDescriptorTest.java,NONE,1.1 RotatableBondsCountDescriptorTest.java,NONE,1.1 ProtonTotalPartialChargeDescriptorTest.java,NONE,1.1 QSARDescriptorTests.java,1.3,1.4
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From: Matteo F. <mf...@us...> - 2004-11-26 12:51:47
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Update of /cvsroot/cdk/cdk/src/org/openscience/cdk/test/qsar In directory sc8-pr-cvs1.sourceforge.net:/tmp/cvs-serv6803/src/org/openscience/cdk/test/qsar Modified Files: QSARDescriptorTests.java Added Files: AromaticAtomsCountDescriptorTest.java IsProtonInAromaticSystemDescriptorTest.java IsProtonInConjugatedPiSystemDescriptorTest.java RotatableBondsCountDescriptorTest.java ProtonTotalPartialChargeDescriptorTest.java Log Message: adding some test files and updateing some descriptors --- NEW FILE: AromaticAtomsCountDescriptorTest.java --- /* $RCSfile: AromaticAtomsCountDescriptorTest.java,v $ * $Author: mfe4 $ * $Date: 2004/11/26 12:51:36 $ * $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.smiles.SmilesParser; import org.openscience.cdk.exception.CDKException; public class AromaticAtomsCountDescriptorTest extends TestCase { public AromaticAtomsCountDescriptorTest() {} public static Test suite() { return new TestSuite(AromaticAtomsCountDescriptorTest.class); } public void testAromaticAtomsCountDescriptor() throws ClassNotFoundException, CDKException, java.lang.Exception { Descriptor descriptor = new AromaticAtomsCountDescriptor(); Object[] params = {new Boolean(true)}; descriptor.setParameters(params); SmilesParser sp = new SmilesParser(); AtomContainer mol = sp.parseSmiles("CCOc1ccccc1"); // ethanol assertEquals(6, ((Integer)descriptor.calculate(mol)).intValue()); } } --- NEW FILE: IsProtonInAromaticSystemDescriptorTest.java --- /* $RCSfile: IsProtonInAromaticSystemDescriptorTest.java,v $ * $Author: mfe4 $ * $Date: 2004/11/26 12:51:36 $ * $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.smiles.SmilesParser; import org.openscience.cdk.exception.CDKException; public class IsProtonInAromaticSystemDescriptorTest extends TestCase { public IsProtonInAromaticSystemDescriptorTest() {} public static Test suite() { return new TestSuite(IsProtonInAromaticSystemDescriptorTest.class); } public void testIsProtonInAromaticSystemDescriptor() throws ClassNotFoundException, CDKException, java.lang.Exception { Descriptor descriptor = new IsProtonInAromaticSystemDescriptor(); Object[] params = {new Integer(0), new Boolean(false)}; descriptor.setParameters(params); SmilesParser sp = new SmilesParser(); AtomContainer mol = sp.parseSmiles("Cc1ccccc1"); assertFalse(((Boolean)descriptor.calculate(mol)).booleanValue()); } } --- NEW FILE: IsProtonInConjugatedPiSystemDescriptorTest.java --- /* $RCSfile: IsProtonInConjugatedPiSystemDescriptorTest.java,v $ * $Author: mfe4 $ * $Date: 2004/11/26 12:51:36 $ * $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.smiles.SmilesParser; import org.openscience.cdk.exception.CDKException; public class IsProtonInConjugatedPiSystemDescriptorTest extends TestCase { public IsProtonInConjugatedPiSystemDescriptorTest() {} public static Test suite() { return new TestSuite(IsProtonInConjugatedPiSystemDescriptorTest.class); } public void testIsProtonInConjugatedPiSystemDescriptor() throws ClassNotFoundException, CDKException, java.lang.Exception { Descriptor descriptor = new IsProtonInConjugatedPiSystemDescriptor(); Object[] params = {new Integer(3), new Boolean(false)}; descriptor.setParameters(params); SmilesParser sp = new SmilesParser(); AtomContainer mol = sp.parseSmiles("CNC=CC=C"); assertTrue(((Boolean)descriptor.calculate(mol)).booleanValue()); } } --- NEW FILE: RotatableBondsCountDescriptorTest.java --- /* $RCSfile: RotatableBondsCountDescriptorTest.java,v $ * $Author: mfe4 $ * $Date: 2004/11/26 12:51:36 $ * $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.smiles.SmilesParser; import org.openscience.cdk.exception.CDKException; public class RotatableBondsCountDescriptorTest extends TestCase { public RotatableBondsCountDescriptorTest() {} public static Test suite() { return new TestSuite(RotatableBondsCountDescriptorTest.class); } public void testRotatableBondsCount() throws ClassNotFoundException, CDKException, java.lang.Exception { Descriptor descriptor = new RotatableBondsCountDescriptor(); Object[] params = { new Boolean(true) }; descriptor.setParameters(params); SmilesParser sp = new SmilesParser(); AtomContainer mol = sp.parseSmiles("CC2CCC(C1CCCCC1)CC2"); // molecule with 2 bridged cicloexane and 1 methyl assertEquals(2, ((Integer)descriptor.calculate(mol)).intValue()); } } --- NEW FILE: ProtonTotalPartialChargeDescriptorTest.java --- /* $RCSfile: ProtonTotalPartialChargeDescriptorTest.java,v $ * $Author: mfe4 $ * $Date: 2004/11/26 12:51:36 $ * $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.smiles.SmilesParser; import org.openscience.cdk.exception.CDKException; import java.util.ArrayList; import java.io.*; public class ProtonTotalPartialChargeDescriptorTest extends TestCase { public ProtonTotalPartialChargeDescriptorTest() {} public static Test suite() { return new TestSuite(ProtonTotalPartialChargeDescriptorTest.class); } public void testProtonTotalPartialChargeDescriptorTest() throws ClassNotFoundException, CDKException, java.lang.Exception { double [] testResult={0.07915,0.05783,0.05783,0.05783}; Descriptor descriptor = new ProtonTotalPartialChargeDescriptor(); Object[] params = {new Integer(0)}; descriptor.setParameters(params); SmilesParser sp = new SmilesParser(); AtomContainer mol = sp.parseSmiles("CF"); ArrayList retval = (ArrayList)descriptor.calculate(mol); assertEquals(0.07915, ((Double)retval.get(0)).doubleValue(), 0.00001); } } Index: QSARDescriptorTests.java =================================================================== RCS file: /cvsroot/cdk/cdk/src/org/openscience/cdk/test/qsar/QSARDescriptorTests.java,v retrieving revision 1.3 retrieving revision 1.4 diff -u -r1.3 -r1.4 --- QSARDescriptorTests.java 23 Nov 2004 21:58:49 -0000 1.3 +++ QSARDescriptorTests.java 26 Nov 2004 12:51:36 -0000 1.4 @@ -43,7 +43,12 @@ suite.addTest(AtomCountDescriptorTest.suite()); suite.addTest(BondCountDescriptorTest.suite()); suite.addTest(QsarDescriptors2DTest.suite()); - suite.addTest(GravitationalIndexDescriptorTest.suite()); + suite.addTest(RotatableBondsCountDescriptorTest.suite()); + suite.addTest(IsProtonInAromaticSystemDescriptorTest.suite()); + suite.addTest(SigmaElectronegativityDescriptorTest.suite()); + suite.addTest(AromaticAtomsCountDescriptorTest.suite()); + suite.addTest(IsProtonInConjugatedPiSystemDescriptorTest.suite()); + suite.addTest(ProtonTotalPartialChargeDescriptorTest.suite()); return suite; } |