DistanceToAtomDescriptor extends AbstractAtomicDescriptor implements IAtomicDescriptor { public DistanceToAtomDescriptor() {} DistanceToAtomDescriptor(); @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 testDistanceToAtomDescriptor() throws ClassNotFoundException, CDKException, java.lang.Exception { IAtomicDescriptor descriptor = new DistanceToAtomDescriptor(); Object[] params = {Integer.valueOf(2)}; descriptor.setParameters(params); IAtomContainer mol = new AtomContainer(); Atom a0 = new Atom("C"); mol.addAtom(a0); a0.setPoint3d(new Point3d(1.2492, -0.2810, 0.0000)); Atom a1 = new Atom("C"); mol.addAtom(a1); a1.setPoint3d(new Point3d(0.0000, 0.6024, -0.0000)); Atom a2 = new Atom("C"); mol.addAtom(a2); a2.setPoint3d(new Point3d(-1.2492, -0.2810, 0.0000)); mol.addBond(0, 1, IBond.Order.SINGLE); mol.addBond(1, 2, IBond.Order.SINGLE); Assert.assertEquals(2.46, ((DoubleResult) descriptor.calculate(mol.getAtom(0), mol).getValue()).doubleValue(), 0.1); }