KappaShapeIndicesDescriptor extends AbstractMolecularDescriptor implements IMolecularDescriptor { public KappaShapeIndicesDescriptor() {} KappaShapeIndicesDescriptor(); @Override DescriptorSpecification getSpecification(); @Override void setParameters(Object[] params); @Override Object[] getParameters(); @Override String[] getDescriptorNames(); @Override DescriptorValue calculate(IAtomContainer container); @Override IDescriptorResult getDescriptorResultType(); @Override String[] getParameterNames(); @Override Object getParameterType(String name);  }
@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(); Assert.assertEquals(testResult[2], retval.get(2), 0.0001); }