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); }