public void ExamplesTest()
{
// Paroxetine 0.935
Assert.AreEqual(0.934, QED.Calculate(Chem.MolFromSmiles("c1cc2OCOc2cc1OCC1CNCCC1c1ccc(F)cc1")), 0.01);
// Leflunomide 0.929
Assert.AreEqual(0.911, QED.Calculate(Chem.MolFromSmiles("C1=NOC(C)=C1C(=O)Nc1ccc(cc1)C(F)(F)F")), 0.01);
// Clomipramine 0.779
Assert.AreEqual(0.818, QED.Calculate(Chem.MolFromSmiles("CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21")), 0.01);
// Tegaserod 0.213
Assert.AreEqual(0.235, QED.Calculate(Chem.MolFromSmiles("CCCCCNC(=N)NN=CC1=CNc2ccc(CO)cc21")), 0.01);
}
public void NCI200Test()
{
foreach (var d in ReadTestData("NCI_200_qed.csv"))
{
Assert.AreEqual(d.Expected, QED.Calculate(d.Mol), 0.01, $"QED not equal to expected in line {d.LineNo}");
// Check that adding hydrogens will not change the result
// This is currently not the case. Hydrogens change the number of rotatable bonds and the
// number of alerts.
var mol = d.Mol.AddHs();
Assert.AreEqual(d.Expected, QED.Calculate(mol), 0.01, $"QED not equal to expected in line {d.LineNo}");
}
}
public void RegressionTest()
{
int failed = 0;
foreach (var d in ReadTestData("Regression_qed.csv"))
{
if (Math.Abs(d.Expected - QED.Calculate(d.Mol)) > 0.01)
{
failed++;
Trace.WriteLine($"QED not equal to expected in line {d.LineNo}");
}
}
if (failed > 1)
{
Assert.Fail();
}
}
