InductiveAtomicHardnessDescriptor extends AbstractAtomicDescriptor implements IAtomicDescriptor { public InductiveAtomicHardnessDescriptor() throws IOException, ClassNotFoundException {} InductiveAtomicHardnessDescriptor(); @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 testInductiveAtomicHardnessDescriptor() throws ClassNotFoundException, CDKException, java.lang.Exception { double[] testResult = {1.28}; Point3d c_coord = new Point3d(1.392, 0.0, 0.0); Point3d f_coord = new Point3d(0.0, 0.0, 0.0); Point3d h1_coord = new Point3d(1.7439615035767404, 1.0558845107302222, 0.0); Point3d h2_coord = new Point3d(1.7439615035767404, -0.5279422553651107, 0.914422809754875); Point3d h3_coord = new Point3d(1.7439615035767402, -0.5279422553651113, -0.9144228097548747); IAtomContainer mol = new AtomContainer(); Atom c = new Atom("C"); mol.addAtom(c); c.setPoint3d(c_coord); Atom f = new Atom("F"); mol.addAtom(f); f.setPoint3d(f_coord); Atom h1 = new Atom("H"); mol.addAtom(h1); h1.setPoint3d(h1_coord); Atom h2 = new Atom("H"); mol.addAtom(h2); h2.setPoint3d(h2_coord); Atom h3 = new Atom("H"); mol.addAtom(h3); h3.setPoint3d(h3_coord); mol.addBond(0, 1, IBond.Order.SINGLE); mol.addBond(0, 2, IBond.Order.SINGLE); mol.addBond(0, 3, IBond.Order.SINGLE); mol.addBond(0, 4, IBond.Order.SINGLE); IAtomicDescriptor descriptor = new InductiveAtomicHardnessDescriptor(); double retval = ((DoubleResult) descriptor.calculate(mol.getAtom(0), mol).getValue()).doubleValue(); Assert.assertEquals(testResult[0], retval, 0.1); }