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); }