SigmaElectronegativityDescriptor extends AbstractAtomicDescriptor implements IAtomicDescriptor { public SigmaElectronegativityDescriptor() { electronegativity = new Electronegativity(); } SigmaElectronegativityDescriptor(); @Override DescriptorSpecification getSpecification(); @Override void setParameters(Object[] params); @Override Object[] getParameters(); @Override String[] getDescriptorNames(); @Override DescriptorValue calculate(IAtom atom, IAtomContainer ac); @Override String[] getParameterNames(); @Override Object getParameterType(String name);  }
@Test public void testSigmaElectronegativityDescriptor() throws ClassNotFoundException, CDKException, java.lang.Exception { double[] testResult = {8.7177, 11.306}; IAtomicDescriptor descriptor = new SigmaElectronegativityDescriptor(); Integer[] params = new Integer[1]; SmilesParser sp = new SmilesParser(builder); IAtomContainer mol = sp.parseSmiles("CF"); addExplicitHydrogens(mol); for (int i = 0; i < 2; i++) { params[0] = 6; descriptor.setParameters(params); double result = ((DoubleResult) descriptor.calculate(mol.getAtom(i), mol).getValue()).doubleValue(); Assert.assertEquals(testResult[i], result, 0.01); } }