test_class.file: descriptor/qsarmolecular/src/test/java/org/openscience/cdk/qsar/descriptors/molecular/KappaShapeIndicesDescriptorTest.java
test_class.identifier: KappaShapeIndicesDescriptorTest
test_class.superclass: extends MolecularDescriptorTest
test_case.body: @Test
      public void testKappaShapeIndicesDescriptor() throws ClassNotFoundException, CDKException, java.lang.Exception {
          double[] testResult = {5, 2.25, 4};
          SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());
          IAtomContainer mol = sp.parseSmiles("O=C(O)CC");
          AtomContainerManipulator.removeHydrogens(mol);
          DoubleArrayResult retval = (DoubleArrayResult) descriptor.calculate(mol).getValue();
          // position 0 =  kier1
          // positions 1 = kier2
          // THIS IS OK: Assert.assertEquals(testResult[1], ((Double)retval.get(1)).doubleValue(), 0.0001);
          // THIS IS OK: Assert.assertEquals(testResult[0], ((Double)retval.get(0)).doubleValue(), 0.0001);
          Assert.assertEquals(testResult[2], retval.get(2), 0.0001);
      }
test_case.class_method_signature: KappaShapeIndicesDescriptorTest.testKappaShapeIndicesDescriptor()
test_case.full_signature: @Test public void testKappaShapeIndicesDescriptor()
test_case.identifier: testKappaShapeIndicesDescriptor
test_case.invocations: getInstance parseSmiles removeHydrogens getValue calculate assertEquals get
test_case.modifiers: @Test public
test_case.parameters: ()
test_case.return: void
test_case.signature: void testKappaShapeIndicesDescriptor()
focal_class.declarator: NAMES = {"Kier1", "Kier2", "Kier3"}
focal_class.modifier: private static final
focal_class.original_string: private static final String[] NAMES = {"Kier1", "Kier2", "Kier3"};
focal_class.type: String[]
focal_class.var_name: NAMES
focal_class.file: descriptor/qsarmolecular/src/main/java/org/openscience/cdk/qsar/descriptors/molecular/KappaShapeIndicesDescriptor.java
focal_class.identifier: KappaShapeIndicesDescriptor
focal_class.interfaces: implements IMolecularDescriptor
focal_class.class_method_signature: KappaShapeIndicesDescriptor.KappaShapeIndicesDescriptor()
focal_class.full_signature: public  KappaShapeIndicesDescriptor()
focal_class.identifier: KappaShapeIndicesDescriptor
focal_class.modifiers: public
focal_class.parameters: ()
focal_class.signature:  KappaShapeIndicesDescriptor()
focal_class.class_method_signature: KappaShapeIndicesDescriptor.getSpecification()
focal_class.full_signature: @Override public DescriptorSpecification getSpecification()
focal_class.identifier: getSpecification
focal_class.modifiers: @Override public
focal_class.parameters: ()
focal_class.return: DescriptorSpecification
focal_class.signature: DescriptorSpecification getSpecification()
focal_class.class_method_signature: KappaShapeIndicesDescriptor.setParameters(Object[] params)
focal_class.full_signature: @Override public void setParameters(Object[] params)
focal_class.identifier: setParameters
focal_class.modifiers: @Override public
focal_class.parameters: (Object[] params)
focal_class.return: void
focal_class.signature: void setParameters(Object[] params)
focal_class.class_method_signature: KappaShapeIndicesDescriptor.getParameters()
focal_class.full_signature: @Override public Object[] getParameters()
focal_class.identifier: getParameters
focal_class.modifiers: @Override public
focal_class.parameters: ()
focal_class.return: Object[]
focal_class.signature: Object[] getParameters()
focal_class.class_method_signature: KappaShapeIndicesDescriptor.getDescriptorNames()
focal_class.full_signature: @Override public String[] getDescriptorNames()
focal_class.identifier: getDescriptorNames
focal_class.modifiers: @Override public
focal_class.parameters: ()
focal_class.return: String[]
focal_class.signature: String[] getDescriptorNames()
focal_class.class_method_signature: KappaShapeIndicesDescriptor.calculate(IAtomContainer container)
focal_class.full_signature: @Override public DescriptorValue calculate(IAtomContainer container)
focal_class.identifier: calculate
focal_class.modifiers: @Override public
focal_class.parameters: (IAtomContainer container)
focal_class.return: DescriptorValue
focal_class.signature: DescriptorValue calculate(IAtomContainer container)
focal_class.class_method_signature: KappaShapeIndicesDescriptor.getDescriptorResultType()
focal_class.full_signature: @Override public IDescriptorResult getDescriptorResultType()
focal_class.identifier: getDescriptorResultType
focal_class.modifiers: @Override public
focal_class.parameters: ()
focal_class.return: IDescriptorResult
focal_class.signature: IDescriptorResult getDescriptorResultType()
focal_class.class_method_signature: KappaShapeIndicesDescriptor.getParameterNames()
focal_class.full_signature: @Override public String[] getParameterNames()
focal_class.identifier: getParameterNames
focal_class.modifiers: @Override public
focal_class.parameters: ()
focal_class.return: String[]
focal_class.signature: String[] getParameterNames()
focal_class.class_method_signature: KappaShapeIndicesDescriptor.getParameterType(String name)
focal_class.full_signature: @Override public Object getParameterType(String name)
focal_class.identifier: getParameterType
focal_class.modifiers: @Override public
focal_class.parameters: (String name)
focal_class.return: Object
focal_class.signature: Object getParameterType(String name)
focal_class.superclass: extends AbstractMolecularDescriptor
focal_method.body: public KappaShapeIndicesDescriptor() {}
focal_method.class_method_signature: KappaShapeIndicesDescriptor.KappaShapeIndicesDescriptor()
focal_method.full_signature: public  KappaShapeIndicesDescriptor()
focal_method.identifier: KappaShapeIndicesDescriptor
focal_method.modifiers: public
focal_method.parameters: ()
focal_method.signature:  KappaShapeIndicesDescriptor()