public void TestDeltaVSulphurSO()
{
var s = builder.NewAtom("S");
var o = builder.NewAtom("O");
var b = builder.NewBond(s, o);
b.Order = BondOrder.Double;
var m = builder.NewAtomContainer();
m.Atoms.Add(s);
m.Atoms.Add(o);
m.Bonds.Add(b);
var deltav = ChiIndexUtils.DeltavSulphur(s, m);
Assert.AreEqual(1.33, deltav, 0.01);
}
public void TestDeltaVSulphurSO2()
{
var s = builder.NewAtom("S");
var o1 = builder.NewAtom("O");
var o2 = builder.NewAtom("O");
var b1 = builder.NewBond(s, o1);
var b2 = builder.NewBond(s, o2);
b1.Order = BondOrder.Double;
b2.Order = BondOrder.Double;
var m = builder.NewAtomContainer();
m.Atoms.Add(s);
m.Atoms.Add(o1);
m.Bonds.Add(b1);
m.Atoms.Add(o2);
m.Bonds.Add(b2);
var deltav = ChiIndexUtils.DeltavSulphur(s, m);
Assert.AreEqual(2.67, deltav, 0.01);
}
