@Test
public void testAcetonitrile() throws CDKException {

	parser = new SmilesParser(SilentChemObjectBuilder.getInstance());
	IAtomContainer struct = parseSmiles("CC#N");
	JPlogPDescriptor desc = new JPlogPDescriptor();
	DescriptorValue answer = desc.calculate(struct);
	DoubleResult result = (DoubleResult) answer.getValue();
	double output = result.doubleValue();
	assertEquals(0.4, output, 0.1);
}