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 TestPrediction() { var data = new[] { "=C(//)", "=OCC(//)", "CC(//)", "CC(//)", "CCC(//)", "CC(//)", "CC(//)", "CCC(//)", "CCC(//)", "CC(//)", "CC(//)", "CC(//)", "CC(//)", "CCO(//)", "CC(//)", "CCO(//)", "CCO(//)", "CC(//)", "O(//)", "CC(//)", "CCC(//)", "CCC(//)", "CCC(//)", }; var result = new double[] { 112.6, 198.6, 29.6, 29.6, 40.1, 29.6, 29.6, 40.1, 40.1, 29.6, 29.6, 29.6, 29.6, 73.1, 29.6, 73.1, 73.1, 29.6, 54.7, 29.6, 40.1, 40.1, 40.1, }; double prediction; var bp = new BremserOneSphereHOSECodePredictor(); for (int f = 0; f < data.Length; f++) { prediction = bp.Predict(data[f]); //logger.debug("\"" + prediction + "\","); 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); }
public void TestFailure3() { bool correct = false; string test = null; var bp = new BremserOneSphereHOSECodePredictor(); try { bp.Predict(test); } catch (Exception exc) { if (exc is CDKException) { correct = true; } } Assert.IsTrue(correct); }
public void TestConstructor() { var bp = new BremserOneSphereHOSECodePredictor(); Assert.IsNotNull(bp); }