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 TestFailure1() { bool correct = false; var bp = new BremserOneSphereHOSECodePredictor(); try { bp.Predict("dumb code"); } catch (Exception exc) { if (exc is CDKException) { correct = true; } } Assert.IsTrue(correct); }