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);
}
