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 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;
}
}