public void TestGetHologram() { var molecule = AtomTyperTests.ParseSmiles("c1ccccc1"); var holo = JPlogPDescriptor.JPlogPCalculator.GetMappedHologram(molecule); Assert.AreEqual(2, holo.Count); Assert.AreEqual(6, holo[106204]); }
public void TestFluorobenzene() { var mol = AtomTyperTests.ParseSmiles("Fc1ccccc1"); var desc = new JPlogPDescriptor(); var answer = desc.Calculate(mol); var output = answer.Value; Assert.AreEqual(2.0, output, 0.1); }
public void TestAcetonitrile() { var mol = AtomTyperTests.ParseSmiles("CC#N"); var desc = new JPlogPDescriptor(); var answer = desc.Calculate(mol); var output = answer.Value; Assert.AreEqual(0.4, output, 0.1); }
public void TestPropionicAcid() { var mol = AtomTyperTests.ParseSmiles("CCC(=O)O"); var desc = new JPlogPDescriptor(); var answer = desc.Calculate(mol); var output = answer.Value; Assert.AreEqual(0.3, output, 0.1); }
public void TestPyridine() { var mol = AtomTyperTests.ParseSmiles("c1ncccc1"); var desc = new JPlogPDescriptor(); var answer = desc.Calculate(mol); var output = answer.Value; Assert.AreEqual(0.9, output, 0.1); }
public void TestSimpleTextFields() { var attributes = (DescriptorSpecificationAttribute)typeof(JPlogPDescriptor).GetCustomAttributes(typeof(DescriptorSpecificationAttribute), true)[0]; Assert.AreEqual("JPlogP developed at Lhasa Limited www.lhasalimited.org", attributes.Reference); Assert.AreEqual("Jeffrey Plante - Lhasa Limited", attributes.Vendor); var mol = AtomTyperTests.ParseSmiles("C"); var desc = new JPlogPDescriptor(); var answer = desc.Calculate(mol); Assert.IsTrue(answer.Keys.Contains("JLogP")); Assert.AreEqual(1, answer.Keys.Count()); }