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); }