Пример #1
0
        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));
        }
Пример #2
0
        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)
            });
        }
Пример #3
0
 public void HasMolsTest()
 {
     Assert.IsTrue(this._molSet.HasMols);
     this._molSet = new MolDescriptorSet(new List <MolDescriptor>());
     Assert.IsFalse(this._molSet.HasMols);
 }
Пример #4
0
        public void FromFileTest()
        {
            var mols = MolDescriptorSet.FromFile(FileNames.MultiMolFilePath);

            Assert.AreEqual(1597, mols.NumMols);
        }
Пример #5
0
 public void TestTearDown()
 {
     this._molSet = null;
 }