public void Sodium_implicit()
{
IAtomContainer container = new AtomContainer();
IAtom atom = new Atom("Na");
container.Atoms.Add(atom);
MDLValence.Apply(container);
Assert.AreEqual(1, atom.Valency);
Assert.AreEqual(1, atom.ImplicitHydrogenCount);
}
public void Carbon_neutral()
{
IAtomContainer container = new AtomContainer();
IAtom atom = new Atom("C");
container.Atoms.Add(atom);
MDLValence.Apply(container);
Assert.AreEqual(4, atom.Valency);
Assert.AreEqual(4, atom.ImplicitHydrogenCount);
}
public void Tin_ii()
{
IAtomContainer container = new AtomContainer();
IAtom atom = new Atom("Sn");
atom.Valency = 2;
container.Atoms.Add(atom);
MDLValence.Apply(container);
Assert.AreEqual(2, atom.Valency);
Assert.AreEqual(2, atom.ImplicitHydrogenCount);
}
public void Carbon_anion()
{
IAtomContainer container = new AtomContainer();
IAtom atom = new Atom("C");
atom.FormalCharge = +1;
container.Atoms.Add(atom);
MDLValence.Apply(container);
Assert.AreEqual(3, atom.Valency);
Assert.AreEqual(3, atom.ImplicitHydrogenCount);
}
public void Tin_iv()
{
IAtomContainer container = new AtomContainer();
IAtom atom = new Atom("Sn");
atom.Valency = 4;
IAtom hydrogen = new Atom("H");
container.Atoms.Add(atom);
container.Atoms.Add(hydrogen);
container.AddBond(container.Atoms[0], container.Atoms[1], BondOrder.Single);
MDLValence.Apply(container);
Assert.AreEqual(4, atom.Valency);
Assert.AreEqual(3, atom.ImplicitHydrogenCount); // 4 - explicit H
}
public void Bismuth()
{
IAtomContainer container = new AtomContainer();
IAtom bi1 = new Atom("Bi");
IAtom h2 = new Atom("H");
bi1.FormalCharge = +2;
container.Atoms.Add(bi1);
container.Atoms.Add(h2);
container.AddBond(container.Atoms[0], container.Atoms[1], BondOrder.Single);
MDLValence.Apply(container);
Assert.AreEqual(3, bi1.Valency);
Assert.AreEqual(1, h2.Valency);
Assert.AreEqual(2, bi1.ImplicitHydrogenCount);
Assert.AreEqual(0, h2.ImplicitHydrogenCount);
}
public void Carbon_cation_DoubleBonded()
{
IAtomContainer container = new AtomContainer();
IAtom c1 = new Atom("C");
IAtom c2 = new Atom("C");
c1.FormalCharge = -1;
container.Atoms.Add(c1);
container.Atoms.Add(c2);
container.AddBond(container.Atoms[0], container.Atoms[1], BondOrder.Double);
MDLValence.Apply(container);
Assert.AreEqual(3, c1.Valency);
Assert.AreEqual(1, c1.ImplicitHydrogenCount);
Assert.AreEqual(4, c2.Valency);
Assert.AreEqual(2, c2.ImplicitHydrogenCount);
}