public void MedianTest()
{
Assert.AreEqual(Benzene.BalabanJ, Math.Round(this._molSet.Median("BalabanJ"), 4));
Assert.AreEqual(Benzene.Kappa3, Math.Round(this._molSet.Median("Kappa3"), 4));
Assert.AreEqual(Benzene.LabuteASA, Math.Round(this._molSet.Median("Labute ASA"), 4));
Assert.AreEqual(Benzene.Chi0, Math.Round(this._molSet.Median("Chi0"), 4));
var propane = new MolReader(FileNames.PropaneFilePath).GetMol();
var benzene = new MolReader(FileNames.BenzeneFilePath).GetMol();
var cyclosporin = new MolReader(FileNames.CyclosporineFilePath).GetMol();
var phenylPyridine = new MolReader(FileNames.PyridineFilePath).GetMol();
this._molSet = new MolDescriptorSet(new List <MolDescriptor>
{
new MolDescriptor(propane),
new MolDescriptor(benzene),
new MolDescriptor(cyclosporin),
new MolDescriptor(phenylPyridine)
});
var BalabanJMedian = (PhenylPyridine.BalabanJ + Benzene.BalabanJ) / 2;
var Kappa3Median = (PhenylPyridine.Kappa3 + Benzene.Kappa3) / 2;
var LabuteASAMedian = (PhenylPyridine.LabuteASA + Benzene.LabuteASA) / 2;
var Chi0Median = (PhenylPyridine.Chi0 + Benzene.Chi0) / 2;
Assert.AreEqual(Math.Round(BalabanJMedian, 4), Math.Round(this._molSet.Median("BalabanJ"), 4));
Assert.AreEqual(Math.Round(Kappa3Median, 4), Math.Round(this._molSet.Median("Kappa3"), 4));
Assert.AreEqual(Math.Round(LabuteASAMedian, 4), Math.Round(this._molSet.Median("Labute ASA"), 4));
Assert.AreEqual(Math.Round(Chi0Median, 4), Math.Round(this._molSet.Median("Chi0"), 4));
}
public void TestSetup()
{
var propane = new MolReader(FileNames.PropaneFilePath).GetMol();
var benzene = new MolReader(FileNames.BenzeneFilePath).GetMol();
var cyclosporin = new MolReader(FileNames.CyclosporineFilePath).GetMol();
this._molSet = new MolDescriptorSet(new List <MolDescriptor> {
new MolDescriptor(propane), new MolDescriptor(benzene), new MolDescriptor(cyclosporin)
});
}
public void HasMolsTest()
{
Assert.IsTrue(this._molSet.HasMols);
this._molSet = new MolDescriptorSet(new List <MolDescriptor>());
Assert.IsFalse(this._molSet.HasMols);
}
public void FromFileTest()
{
var mols = MolDescriptorSet.FromFile(FileNames.MultiMolFilePath);
Assert.AreEqual(1597, mols.NumMols);
}
public void TestTearDown()
{
this._molSet = null;
}
