public SpanningTreeTest()
{
if (azulene == null)
{
// load azulene
var filename = "NCDK.Data.MDL.azulene.mol";
var ins = ResourceLoader.GetAsStream(filename);
var reader = new MDLV2000Reader(ins, ChemObjectReaderMode.Strict);
var chemFile = reader.Read(builder.NewChemFile());
var seq = chemFile[0];
var model = seq[0];
IAtomContainer azuleneMolecule = model.MoleculeSet[0];
Assert.AreEqual(10, azuleneMolecule.Atoms.Count);
Assert.AreEqual(11, azuleneMolecule.Bonds.Count);
azulene = new SpanningTree(azuleneMolecule);
}
if (ethane == null)
{
// create ethane
IAtomContainer ethaneMolecule = builder.NewAtomContainer();
ethaneMolecule.Atoms.Add(builder.NewAtom("C"));
ethaneMolecule.Atoms.Add(builder.NewAtom("C"));
ethaneMolecule.AddBond(ethaneMolecule.Atoms[0], ethaneMolecule.Atoms[1], BondOrder.Single);
ethane = new SpanningTree(ethaneMolecule);
}
}
public virtual void TestGetSpanningTreeForPyridine()
{
IAtomContainer mol = TestMoleculeFactory.MakePyridine();
SpanningTree spanningTree = new SpanningTree(mol);
Assert.AreEqual(6, spanningTree.GetBondsCyclicCount());
Assert.AreEqual(6, spanningTree.GetCyclicFragmentsContainer().Atoms.Count);
Assert.AreEqual(0, spanningTree.GetBondsAcyclicCount());
}
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);
}
public virtual void TestSpanningTree_IAtomContainer()
{
SpanningTree sTree = new SpanningTree(builder.NewAtomContainer());
Assert.IsNotNull(sTree);
}