private void RunTest(string sdfile, string actvField, CircularFingerprinterClass classType, int folding, int xval, string modelFN, bool perceiveStereo)
{
WriteLine("[" + modelFN + "]");
WriteLine(" Loading " + sdfile);
try
{
var model = new Bayesian(classType, folding)
{
PerceiveStereo = perceiveStereo
};
int row = 0, numActives = 0;
using (var rdr = new EnumerableSDFReader(ResourceLoader.GetAsStream($"NCDK.Data.CDD.{sdfile}"), ChemObjectBuilder.Instance))
{
foreach (var mol in rdr)
{
row++;
var stractv = (string)mol.GetProperties()[actvField];
int active = stractv.Equals("true", StringComparison.Ordinal) ? 1 : stractv.Equals("false", StringComparison.Ordinal) ? 0 : int.Parse(stractv, NumberFormatInfo.InvariantInfo);
if (active != 0 && active != 1)
{
throw new CDKException("Activity field not found or invalid");
}
model.AddMolecule(mol, active == 1);
numActives += active;
}
}
WriteLine($" Training with {row} rows, {numActives} actives, {(row - numActives)} inactives");
model.Build();
if (xval == 3)
{
model.ValidateThreeFold();
}
else if (xval == 5)
{
model.ValidateFiveFold();
}
else
{
model.ValidateLeaveOneOut();
}
WriteLine($" Validation: ROC AUC={model.RocAUC}");
WriteLine($" Parsing reference model");
//FileReader frdr=new FileReader(modelFN);
Bayesian reference;
using (var mrdr = new StreamReader(ResourceLoader.GetAsStream($"NCDK.Data.CDD.{modelFN}")))
{
reference = Bayesian.Deserialise(mrdr);
}
// start comparing the details...
bool failed = false;
if (model.Folding != reference.Folding)
{
WriteLine($" ** reference folding size={reference.Folding}");
failed = true;
}
if (model.TrainingSize != reference.TrainingSize)
{
WriteLine($" ** reference training size={reference.TrainingSize}");
failed = true;
}
if (model.TrainingActives != reference.TrainingActives)
{
WriteLine($" ** reference training actives={reference.TrainingActives}");
failed = true;
}
if (model.RocType != reference.RocType)
{
WriteLine($" ** reference ROC type={reference.RocType}");
failed = true;
}
if (!DblEqual(model.RocAUC, reference.RocAUC))
{
WriteLine($" ** reference ROC AUC={reference.RocAUC}");
failed = true;
}
if (Math.Abs(model.LowThreshold - reference.LowThreshold) > 0.00000000000001)
{
WriteLine($" ** reference lowThresh={reference.LowThreshold} different to calculated {model.LowThreshold}");
failed = true;
}
if (Math.Abs(model.HighThreshold - reference.HighThreshold) > 0.00000000000001)
{
WriteLine($" ** reference highThresh={reference.HighThreshold} different to calculated {model.HighThreshold}");
failed = true;
}
// make sure individual hash bit contributions match
var mbits = model.Contributions;
var rbits = reference.Contributions;
if (mbits.Count != rbits.Count)
{
WriteLine($" ** model has {mbits.Count} contribution bits, reference has {rbits.Count}");
failed = true;
}
foreach (var h in mbits.Keys)
{
if (!rbits.ContainsKey(h))
{
WriteLine($" ** model hash bit {h} not found in reference");
failed = true;
break; // one is enough
}
}
foreach (var h in rbits.Keys)
{
if (!mbits.ContainsKey(h))
{
WriteLine($" ** reference hash bit {h} not found in model");
failed = true;
break; // one is enough
}
}
foreach (var h in mbits.Keys)
{
if (rbits.ContainsKey(h))
{
double c1 = mbits[h], c2 = rbits[h];
if (!DblEqual(c1, c2))
{
WriteLine($" ** contribution for bit {h}: model={c1}, reference={c2}");
failed = true;
break; // one is enough
}
}
}
if (failed)
{
throw new CDKException("Comparison to reference failed");
}
}
catch (CDKException)
{
throw;
}
catch (Exception ex)
{
throw new CDKException("Test failed", ex);
}
}
