@Test
public void testcalculateGHEffectiveAtomPolarizability_Allyl_bromide() throws Exception {

    double testResult = 6.17; /* from thesis Wolfgang Hanebeck, TUM */
    Polarizability pol = new Polarizability();
    SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());
    IAtomContainer mol = sp.parseSmiles("C=CCBr");
    double result = pol.calculateGHEffectiveAtomPolarizability(mol, mol.getAtom(3), 100, true);
    Assert.assertEquals(testResult, result, 0.01);
}