public void TestGetConfidenceLimit() { var result = new double[] { 28.5, 25.7, 28.5, 34.9, 28.5, 25.7, 25.4, 28.5, 28.5, 14.8, 13.3, 23.0, 34.9, 25.7, 25.7, 28.5, 25.7, 25.7, 13.3, 14.4, 14.4, 8.9, 14.8, 14.8, 13.3, 13.3, 13.3, 14.4, 14.4, 13.3, 14.4, 14.4, 8.9, 14.8, 14.8, 13.3, 13.3, 13.3, 14.4, 14.4, 13.3, }; IAtomContainer molecule = null; var filename = "NCDK.Data.MDL.BremserPredictionTest.mol"; var ins = ResourceLoader.GetAsStream(filename); var reader = new MDLV2000Reader(ins, ChemObjectReaderMode.Strict); molecule = reader.Read(builder.NewAtomContainer()); double prediction; var bp = new BremserOneSphereHOSECodePredictor(); var hcg = new HOSECodeGenerator(); string s = null; RemoveHydrogens(molecule); for (int f = 0; f < molecule.Atoms.Count; f++) { s = hcg.GetHOSECode(molecule, molecule.Atoms[f], 1); prediction = bp.GetConfidenceLimit(HOSECodeGenerator.MakeBremserCompliant(s)); Assert.AreEqual(result[f], prediction, 0.001); } }
public void TestFailure2() { bool correct = false; var bp = new BremserOneSphereHOSECodePredictor(); try { bp.GetConfidenceLimit("dumb code"); } catch (Exception exc) { if (exc is CDKException) { correct = true; } } Assert.IsTrue(correct); }