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