public void CharacteristicPolynomialTest() { var converter = new OBConversion(); converter.SetInFormat("smi"); var mol = new OBMol(); converter.ReadString(mol, "CCC"); var adjMat = new OBMolExtended(mol).AdjacencyMatrix; var cPoly = mol.CharacteristicPolynomial(adjMat); Assert.AreEqual(1d, cPoly[0]); Assert.AreEqual(0d, cPoly[1]); Assert.AreEqual(-2d, cPoly[2]); Assert.AreEqual(0d, cPoly[3]); }