public void TestPropellane()
{
IAtomContainer propellane = AbstractSignatureTest.MakePropellane();
SignatureQuotientGraph qGraph = new SignatureQuotientGraph(propellane);
CheckParameters(qGraph, 2, 2, 1);
}
public void TestTwistane()
{
IAtomContainer twistane = AbstractSignatureTest.MakeTwistane();
SignatureQuotientGraph qGraph = new SignatureQuotientGraph(twistane);
CheckParameters(qGraph, 3, 4, 2);
}
public void TestCuneaneAtHeight2()
{
IAtomContainer cuneane = AbstractSignatureTest.MakeCuneane();
SignatureQuotientGraph qGraph = new SignatureQuotientGraph(cuneane, 2);
CheckParameters(qGraph, 3, 5, 3);
}
public void TestCubane()
{
IAtomContainer cubane = AbstractSignatureTest.MakeCubane();
SignatureQuotientGraph qGraph = new SignatureQuotientGraph(cubane);
CheckParameters(qGraph, 1, 1, 1);
}
public void CheckParameters(SignatureQuotientGraph qGraph, int expectedVertexCount, int expectedEdgeCount,
int expectedLoopEdgeCount)
{
Assert.AreEqual(expectedVertexCount, qGraph.GetVertexCount());
Assert.AreEqual(expectedEdgeCount, qGraph.GetEdgeCount());
Assert.AreEqual(expectedLoopEdgeCount, qGraph.NumberOfLoopEdges());
}
public void TestAromatic()
{
IAtomContainer benzene = AbstractSignatureTest.MakeBenzene();
SignatureQuotientGraph qGraph = new SignatureQuotientGraph(benzene);
CheckParameters(qGraph, 1, 1, 1);
}
public void IsConnectedTest()
{
IAtomContainer singleBond = builder.NewAtomContainer();
singleBond.Atoms.Add(builder.NewAtom("C"));
singleBond.Atoms.Add(builder.NewAtom("C"));
singleBond.AddBond(singleBond.Atoms[0], singleBond.Atoms[1], BondOrder.Single);
SignatureQuotientGraph quotientGraph = new SignatureQuotientGraph(singleBond);
Assert.IsTrue(quotientGraph.IsConnected(0, 1));
}
public void TestC7H16Isomers()
{
IAtomContainer c7H16A = AbstractSignatureTest.MakeC7H16A();
IAtomContainer c7H16B = AbstractSignatureTest.MakeC7H16B();
IAtomContainer c7H16C = AbstractSignatureTest.MakeC7H16C();
SignatureQuotientGraph qGraphA = new SignatureQuotientGraph(c7H16A, 1);
SignatureQuotientGraph qGraphB = new SignatureQuotientGraph(c7H16B, 1);
SignatureQuotientGraph qGraphC = new SignatureQuotientGraph(c7H16C, 1);
CheckParameters(qGraphA, 4, 7, 1);
CheckParameters(qGraphB, 4, 5, 0);
CheckParameters(qGraphC, 4, 7, 1);
}
public void NapthaleneWithDoubleBondsAndHydrogenHeightTest()
{
IAtomContainer napthalene = builder.NewAtomContainer();
for (int i = 0; i < 10; i++)
{
napthalene.Atoms.Add(builder.NewAtom("C"));
}
napthalene.AddBond(napthalene.Atoms[0], napthalene.Atoms[1], BondOrder.Single);
napthalene.AddBond(napthalene.Atoms[0], napthalene.Atoms[5], BondOrder.Double);
napthalene.AddBond(napthalene.Atoms[1], napthalene.Atoms[2], BondOrder.Double);
napthalene.AddBond(napthalene.Atoms[1], napthalene.Atoms[6], BondOrder.Single);
napthalene.AddBond(napthalene.Atoms[2], napthalene.Atoms[3], BondOrder.Single);
napthalene.AddBond(napthalene.Atoms[2], napthalene.Atoms[9], BondOrder.Single);
napthalene.AddBond(napthalene.Atoms[3], napthalene.Atoms[4], BondOrder.Double);
napthalene.AddBond(napthalene.Atoms[4], napthalene.Atoms[5], BondOrder.Single);
napthalene.AddBond(napthalene.Atoms[6], napthalene.Atoms[7], BondOrder.Double);
napthalene.AddBond(napthalene.Atoms[7], napthalene.Atoms[8], BondOrder.Single);
napthalene.AddBond(napthalene.Atoms[8], napthalene.Atoms[9], BondOrder.Double);
napthalene.Atoms.Add(builder.NewAtom("H"));
napthalene.AddBond(napthalene.Atoms[0], napthalene.Atoms[10], BondOrder.Single);
napthalene.Atoms.Add(builder.NewAtom("H"));
napthalene.AddBond(napthalene.Atoms[3], napthalene.Atoms[11], BondOrder.Single);
napthalene.Atoms.Add(builder.NewAtom("H"));
napthalene.AddBond(napthalene.Atoms[4], napthalene.Atoms[12], BondOrder.Single);
napthalene.Atoms.Add(builder.NewAtom("H"));
napthalene.AddBond(napthalene.Atoms[5], napthalene.Atoms[13], BondOrder.Single);
napthalene.Atoms.Add(builder.NewAtom("H"));
napthalene.AddBond(napthalene.Atoms[6], napthalene.Atoms[14], BondOrder.Single);
napthalene.Atoms.Add(builder.NewAtom("H"));
napthalene.AddBond(napthalene.Atoms[7], napthalene.Atoms[15], BondOrder.Single);
napthalene.Atoms.Add(builder.NewAtom("H"));
napthalene.AddBond(napthalene.Atoms[8], napthalene.Atoms[16], BondOrder.Single);
napthalene.Atoms.Add(builder.NewAtom("H"));
napthalene.AddBond(napthalene.Atoms[9], napthalene.Atoms[17], BondOrder.Single);
int height = 2;
SignatureQuotientGraph mqg = new SignatureQuotientGraph(napthalene, height);
Assert.AreEqual(4, mqg.GetVertexCount());
Assert.AreEqual(6, mqg.GetEdgeCount());
Assert.AreEqual(2, mqg.NumberOfLoopEdges());
}