VdWRadiusDescriptor extends AbstractAtomicDescriptor implements IAtomicDescriptor { public VdWRadiusDescriptor() throws IOException, ClassNotFoundException {} VdWRadiusDescriptor(); @Override DescriptorSpecification getSpecification(); @Override void setParameters(Object[] params); @Override Object[] getParameters(); @Override String[] getDescriptorNames(); @Override DescriptorValue calculate(IAtom atom, IAtomContainer container); @Override String[] getParameterNames(); @Override Object getParameterType(String name);  }
@Test public void testVdWRadiusDescriptor() throws ClassNotFoundException, CDKException, java.lang.Exception { double[] testResult = {1.7}; IAtomicDescriptor descriptor = new VdWRadiusDescriptor(); SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance()); IAtomContainer mol = sp.parseSmiles("NCCN(C)(C)"); double retval = ((DoubleResult) descriptor.calculate(mol.getAtom(1), mol).getValue()).doubleValue(); Assert.assertEquals(testResult[0], retval, 0.01); }