public virtual void TestIsDisconnected()
{
Assert.IsFalse(azulene.IsDisconnected);
IChemObjectBuilder builder = azulene.GetSpanningTree().Builder;
IAtomContainer disconnectedStructure = builder.NewAtomContainer();
disconnectedStructure.Atoms.Add(builder.NewAtom("Na"));
disconnectedStructure.Atoms[0].FormalCharge = +1;
disconnectedStructure.Atoms.Add(builder.NewAtom("Cl"));
disconnectedStructure.Atoms[1].FormalCharge = -1;
SpanningTree stree = new SpanningTree(disconnectedStructure);
Assert.IsTrue(stree.IsDisconnected);
}
public virtual void TestGetPath_IAtomContainer_IAtom_IAtom()
{
IAtomContainer ethaneMol = ethane.GetSpanningTree();
IAtomContainer path = SpanningTree.GetPath(ethaneMol, ethaneMol.Atoms[0], ethaneMol.Atoms[1]);
Assert.AreEqual(2, path.Atoms.Count);
Assert.AreEqual(1, path.Bonds.Count);
IAtomContainer disconnectedStructure = builder.NewAtomContainer();
disconnectedStructure.Atoms.Add(builder.NewAtom("Na"));
disconnectedStructure.Atoms[0].FormalCharge = +1;
disconnectedStructure.Atoms.Add(builder.NewAtom("Cl"));
disconnectedStructure.Atoms[1].FormalCharge = -1;
path = SpanningTree.GetPath(disconnectedStructure, disconnectedStructure.Atoms[0], disconnectedStructure.Atoms[1]);
Assert.IsNotNull(path);
Assert.AreEqual(0, path.Atoms.Count);
Assert.AreEqual(0, path.Bonds.Count);
}
