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 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 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 TestDoubleBondHetero() { var desc = new JPlogPDescriptor(); var molecule = ParseSmiles("c1nnccc1"); var atom = molecule.Atoms[1]; Assert.IsFalse(JPlogPDescriptor.JPlogPCalculator.DoubleBondHetero(atom)); molecule = ParseSmiles("CC(=O)C"); atom = molecule.Atoms[1]; Assert.IsTrue(JPlogPDescriptor.JPlogPCalculator.DoubleBondHetero(atom)); }
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()); }
public void TestNextToAromatic() { var desc = new JPlogPDescriptor(); var molecule = ParseSmiles("c1nnccc1"); var atom = molecule.Atoms[0]; Assert.IsFalse(JPlogPDescriptor.JPlogPCalculator.NextToAromatic(atom)); molecule = ParseSmiles("C=C=C"); atom = molecule.Atoms[0]; Assert.IsFalse(JPlogPDescriptor.JPlogPCalculator.NextToAromatic(atom)); molecule = ParseSmiles("Nc1ccccc1"); atom = molecule.Atoms[0]; Assert.IsTrue(JPlogPDescriptor.JPlogPCalculator.NextToAromatic(atom)); }
public void TestGetPolarBondArray() { var desc = new JPlogPDescriptor(); var molecule = ParseSmiles("c1nnccc1"); var atom = molecule.Atoms[0]; Assert.AreEqual(1, JPlogPDescriptor.JPlogPCalculator.GetPolarBondArray(atom)[1]); molecule = ParseSmiles("CO"); atom = molecule.Atoms[0]; Assert.AreEqual(1, JPlogPDescriptor.JPlogPCalculator.GetPolarBondArray(atom)[0]); molecule = ParseSmiles("C=O"); atom = molecule.Atoms[0]; Assert.AreEqual(1, JPlogPDescriptor.JPlogPCalculator.GetPolarBondArray(atom)[2]); molecule = ParseSmiles("C#N"); atom = molecule.Atoms[0]; Assert.AreEqual(1, JPlogPDescriptor.JPlogPCalculator.GetPolarBondArray(atom)[3]); }