public void TestMethaneSignatures()
{
Molecule molecule = MoleculeFactory.Methane();
MoleculeSignature signature = new MoleculeSignature(molecule);
var symmetryClasses = signature.GetSymmetryClasses();
Assert.AreEqual(2, symmetryClasses.Count);
foreach (var symmetryClass in symmetryClasses)
{
if (symmetryClass.GetSignatureString().StartsWith("[H"))
{
Assert.AreEqual(4, symmetryClass.Count);
}
else
{
Assert.AreEqual(1, symmetryClass.Count);
}
}
}
public void TestMethaneIsCanonicallyUnique()
{
Molecule molecule = MoleculeFactory.Methane();
this.CheckCanonicalIsUnique(molecule);
}
