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ALOGPDescriptorTest.java
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ALOGPDescriptorTest.java
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package org.openscience.cdk.test.qsar.descriptors.molecular;
import junit.framework.Test;
import junit.framework.TestSuite;
import org.openscience.cdk.Bond;
import org.openscience.cdk.DefaultChemObjectBuilder;
import org.openscience.cdk.exception.CDKException;
import org.openscience.cdk.interfaces.IAtom;
import org.openscience.cdk.interfaces.IAtomContainer;
import org.openscience.cdk.qsar.DescriptorValue;
import org.openscience.cdk.qsar.IMolecularDescriptor;
import org.openscience.cdk.qsar.descriptors.molecular.ALOGP;
import org.openscience.cdk.qsar.result.DoubleArrayResult;
import org.openscience.cdk.test.CDKTestCase;
import org.openscience.cdk.tools.CDKHydrogenAdder;
import org.openscience.cdk.tools.manipulator.AtomContainerManipulator;
/**
* Test suite for the alogp descriptor
*
* @cdk.module test-qsar
*/
public class ALOGPDescriptorTest extends CDKTestCase {
private IMolecularDescriptor alogp;
private CDKHydrogenAdder hydrogenAdder;
public static Test suite() {
return new TestSuite(ALOGPDescriptorTest.class);
}
protected void setUp() throws CDKException {
alogp = new ALOGP();
hydrogenAdder = CDKHydrogenAdder.getInstance(DefaultChemObjectBuilder.getInstance());
}
public void testChloroButane() throws Exception {
IAtomContainer mol = DefaultChemObjectBuilder.getInstance().newAtomContainer();
IAtom c1 = DefaultChemObjectBuilder.getInstance().newAtom("C");
IAtom c2 = DefaultChemObjectBuilder.getInstance().newAtom("C");
IAtom c3 = DefaultChemObjectBuilder.getInstance().newAtom("C");
IAtom c4 = DefaultChemObjectBuilder.getInstance().newAtom("C");
IAtom cl = DefaultChemObjectBuilder.getInstance().newAtom("Cl");
mol.addAtom(c1);
mol.addAtom(c2);
mol.addAtom(c3);
mol.addAtom(c4);
mol.addAtom(cl);
mol.addBond(new Bond(c1, c2));
mol.addBond(new Bond(c2, c3));
mol.addBond(new Bond(c3, c4));
mol.addBond(new Bond(c4, cl));
// add explicit hydrogens here
hydrogenAdder.addImplicitHydrogens(mol);
AtomContainerManipulator.convertImplicitToExplicitHydrogens(mol);
DescriptorValue v = alogp.calculate(mol);
assertEquals(0.5192, ((DoubleArrayResult) v.getValue()).get(0), 0.0001);
assertEquals(19.1381, ((DoubleArrayResult) v.getValue()).get(2), 0.0001);
}
}