@Test public void testDeltaVSulphurSO() { IAtom s = builder.newInstance(IAtom.class, "S"); IAtom o = builder.newInstance(IAtom.class, "O"); IBond b = builder.newInstance(IBond.class, s, o); b.setOrder(IBond.Order.DOUBLE); IAtomContainer m = builder.newInstance(IAtomContainer.class); m.addAtom(s); m.addAtom(o); m.addBond(b); double deltav = ChiIndexUtils.deltavSulphur(s, m); Assert.assertEquals(1.33, deltav, 0.01); }
@Test public void testDeltaVSulphurSO2() { IAtom s = builder.newInstance(IAtom.class, "S"); IAtom o1 = builder.newInstance(IAtom.class, "O"); IAtom o2 = builder.newInstance(IAtom.class, "O"); IBond b1 = builder.newInstance(IBond.class, s, o1); IBond b2 = builder.newInstance(IBond.class, s, o2); b1.setOrder(IBond.Order.DOUBLE); b2.setOrder(IBond.Order.DOUBLE); IAtomContainer m = builder.newInstance(IAtomContainer.class); m.addAtom(s); m.addAtom(o1); m.addBond(b1); m.addAtom(o2); m.addBond(b2); double deltav = ChiIndexUtils.deltavSulphur(s, m); Assert.assertEquals(2.67, deltav, 0.01); }