1 package org.openscience.cdk.qsar.descriptors.molecular; 2 3 import org.junit.Assert; 4 import org.junit.Before; 5 import org.junit.Test; 6 import org.openscience.cdk.DefaultChemObjectBuilder; 7 import org.openscience.cdk.exception.CDKException; 8 import org.openscience.cdk.interfaces.IAtomContainer; 9 import org.openscience.cdk.qsar.result.IntegerResult; 10 import org.openscience.cdk.smiles.SmilesParser; 11 12 /** 13 * TestSuite that runs all QSAR tests. 14 * @author chhoppe from EUROSCREEN 15 * @cdk.module test-qsarmolecular 16 */ 17 18 public class LargestPiSystemDescriptorTest extends MolecularDescriptorTest { 19 LargestPiSystemDescriptorTest()20 public LargestPiSystemDescriptorTest() {} 21 22 @Before setUp()23 public void setUp() throws Exception { 24 setDescriptor(LargestPiSystemDescriptor.class); 25 } 26 27 @Test test1LargestPiSystemDescriptor()28 public void test1LargestPiSystemDescriptor() throws ClassNotFoundException, CDKException, java.lang.Exception { 29 Object[] params = {new Boolean(false)}; 30 descriptor.setParameters(params); 31 SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance()); 32 IAtomContainer mol = sp.parseSmiles("c1ccccc1"); // benzol 33 Assert.assertEquals(6, ((IntegerResult)descriptor.calculate(mol).getValue()).intValue()); 34 } 35 36 @Test test2LargestPiSystemDescriptor()37 public void test2LargestPiSystemDescriptor() throws ClassNotFoundException, CDKException, java.lang.Exception { 38 Object[] params = {new Boolean(false)}; 39 descriptor.setParameters(params); 40 SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance()); 41 IAtomContainer mol = sp.parseSmiles("C=CC=Cc1ccccc1"); 42 Assert.assertEquals(10, ((IntegerResult) descriptor.calculate(mol).getValue()).intValue()); 43 //logger.debug("test2>"+((IntegerResult)descriptor.calculate(mol).getValue()).intValue()); 44 } 45 46 @Test test3LargestPiSystemDescriptor()47 public void test3LargestPiSystemDescriptor() throws ClassNotFoundException, CDKException, java.lang.Exception { 48 Object[] params = {new Boolean(false)}; 49 descriptor.setParameters(params); 50 SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance()); 51 IAtomContainer mol = sp.parseSmiles("C=CC=CCc2ccc(Cc1ccncc1C=C)cc2"); 52 //logger.debug("test3>"+((IntegerResult)descriptor.calculate(mol).getValue()).intValue()); 53 Assert.assertEquals(8, ((IntegerResult) descriptor.calculate(mol).getValue()).intValue()); 54 } 55 56 @Test test4LargestPiSystemDescriptor()57 public void test4LargestPiSystemDescriptor() throws ClassNotFoundException, CDKException, java.lang.Exception { 58 Object[] params = {new Boolean(false)}; 59 descriptor.setParameters(params); 60 SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance()); 61 IAtomContainer mol = sp.parseSmiles("CC=CNCC"); 62 //logger.debug("test4>"+((IntegerResult)descriptor.calculate(mol).getValue()).intValue()); 63 Assert.assertEquals(3, ((IntegerResult) descriptor.calculate(mol).getValue()).intValue()); 64 } 65 66 @Test test5LargestPiSystemDescriptor()67 public void test5LargestPiSystemDescriptor() throws ClassNotFoundException, CDKException, java.lang.Exception { 68 Object[] params = {new Boolean(false)}; 69 descriptor.setParameters(params); 70 SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance()); 71 IAtomContainer mol = sp.parseSmiles("C=C[NH2+]CC"); 72 //logger.debug("test5>"+((IntegerResult)descriptor.calculate(mol).getValue()).intValue()); 73 Assert.assertEquals(3, ((IntegerResult) descriptor.calculate(mol).getValue()).intValue()); 74 } 75 76 @Test test6LargestPiSystemDescriptor()77 public void test6LargestPiSystemDescriptor() throws ClassNotFoundException, CDKException, java.lang.Exception { 78 Object[] params = {new Boolean(false)}; 79 descriptor.setParameters(params); 80 SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance()); 81 IAtomContainer mol = sp.parseSmiles("CCNOC"); 82 //logger.debug("test6>"+((IntegerResult)descriptor.calculate(mol).getValue()).intValue()); 83 Assert.assertEquals(2, ((IntegerResult) descriptor.calculate(mol).getValue()).intValue()); 84 } 85 86 @Test test7LargestPiSystemDescriptor()87 public void test7LargestPiSystemDescriptor() throws ClassNotFoundException, CDKException, java.lang.Exception { 88 Object[] params = {new Boolean(false)}; 89 descriptor.setParameters(params); 90 SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance()); 91 IAtomContainer mol = sp.parseSmiles("CC=CC(C)=O"); 92 //logger.debug("test7>"+((IntegerResult)descriptor.calculate(mol).getValue()).intValue()); 93 Assert.assertEquals(4, ((IntegerResult) descriptor.calculate(mol).getValue()).intValue()); 94 } 95 } 96