void Main()
{
#region
IAtomContainer diamantane = TestMoleculeFactory.MakeBenzene();
MoleculeSignature moleculeSignature = new MoleculeSignature(diamantane);
string canonicalSignature = moleculeSignature.ToCanonicalString();
// to get the orbits of this molecule
IList <Orbit> orbits = moleculeSignature.CalculateOrbits();
// and to get the height-2 signature string of just atom 5:
string hSignatureForAtom5 = moleculeSignature.SignatureStringForVertex(5, 2);
#endregion
}
public void CalculateOrbitsTest()
{
Assert.AreEqual(1, molSig.CalculateOrbits().Count);
}
