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; }