public void BuckyballTest()
{
var mol = MoleculeReader.ReadMolfile("NCDK.FaulonSignatures.Data.buckyball.mol");
var mqg = new MoleculeQuotientGraph(mol);
Console.Out.WriteLine(mqg);
Assert.AreEqual(32, mqg.GetVertexCount());
Assert.AreEqual(49, mqg.GetEdgeCount());
Assert.AreEqual(6, mqg.NumberOfLoopEdges());
}
public void DodecahedraneTest()
{
var mol = new Molecule();
for (int i = 0; i < 20; i++)
{
mol.AddAtom("C");
}
mol.AddSingleBond(0, 1);
mol.AddSingleBond(0, 4);
mol.AddSingleBond(1, 2);
mol.AddSingleBond(2, 7);
mol.AddSingleBond(3, 4);
mol.AddSingleBond(3, 8);
mol.AddSingleBond(5, 10);
mol.AddSingleBond(5, 11);
mol.AddSingleBond(6, 11);
mol.AddSingleBond(6, 12);
mol.AddSingleBond(7, 13);
mol.AddSingleBond(8, 14);
mol.AddSingleBond(9, 10);
mol.AddSingleBond(9, 14);
mol.AddSingleBond(12, 17);
mol.AddSingleBond(13, 18);
mol.AddSingleBond(15, 16);
mol.AddSingleBond(15, 19);
mol.AddSingleBond(16, 17);
mol.AddSingleBond(18, 19);
mol.AddBond(0, 5, Molecule.BondOrder.Double);
mol.AddBond(1, 6, Molecule.BondOrder.Double);
mol.AddBond(2, 3, Molecule.BondOrder.Double);
mol.AddBond(4, 9, Molecule.BondOrder.Double);
mol.AddBond(7, 12, Molecule.BondOrder.Double);
mol.AddBond(8, 13, Molecule.BondOrder.Double);
mol.AddBond(10, 15, Molecule.BondOrder.Double);
mol.AddBond(11, 16, Molecule.BondOrder.Double);
mol.AddBond(17, 18, Molecule.BondOrder.Double);
mol.AddBond(14, 19, Molecule.BondOrder.Double);
for (int i = 0; i < 20; i++)
{
Assert.AreEqual(4, mol.GetTotalOrder(i), "Atom " + i + " has wrong order");
}
var mqg = new MoleculeQuotientGraph(mol);
Console.Out.WriteLine(mqg);
Assert.AreEqual(5, mqg.GetVertexCount());
Assert.AreEqual(9, mqg.GetEdgeCount());
Assert.AreEqual(3, mqg.NumberOfLoopEdges());
}
public void BuckyballWithoutMultipleBonds()
{
var mol = MoleculeReader.ReadMolfile("NCDK.FaulonSignatures.Data.buckyball.mol");
foreach (Molecule.Bond bond in mol.Bonds())
{
bond.order = Molecule.BondOrder.Single;
}
var mqg = new MoleculeQuotientGraph(mol);
Console.Out.WriteLine(mqg);
Assert.AreEqual(1, mqg.GetVertexCount());
Assert.AreEqual(1, mqg.GetEdgeCount());
Assert.AreEqual(1, mqg.NumberOfLoopEdges());
}
public void FaulonsBuckySignatures()
{
var mol = MoleculeReader.ReadMolfile("data/buckyball.mol");
try
{
var filename = "data/buckysigs3.txt";
var sigs = ReadSigs2(filename);
var mqg = new MoleculeQuotientGraph(mol, sigs);
Console.Out.WriteLine(mqg);
Assert.AreEqual(32, mqg.GetVertexCount());
Assert.AreEqual(49, mqg.GetEdgeCount());
Assert.AreEqual(6, mqg.NumberOfLoopEdges());
}
catch (Exception e)
{
Console.Out.WriteLine(e);
return;
}
}
public void DrawTrees(MoleculeQuotientGraph mqg, string directoryPath)
{
var signatureStrings = mqg.GetVertexSignatureStrings();
Trace.TraceWarning("TreeDrawer is not implemented yet.");
}