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]);
}