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);
}