public void TestCalculateBondPolarizability_IAtomContainer_IBond()
{
var sp = CDK.SmilesParser;
var mol = sp.ParseSmiles("NCCN(C)(C)");
double result = Polarizability.CalculateBondPolarizability((IAtomContainer)mol, mol.Bonds[0]);
Assert.IsFalse(double.IsNaN(result));
}
public void TestCalculateGHEffectiveAtomPolarizability_Ethyl_chloride()
{
double testResult = 4.62; /* from thesis Wolfgang Hanebeck, TUM */
var sp = CDK.SmilesParser;
var mol = sp.ParseSmiles("CCCl");
double result = Polarizability.CalculateGHEffectiveAtomPolarizability(mol, mol.Atoms[2], 100, true);
Assert.AreEqual(testResult, result, 0.01);
}
public void TestCalculateKJMeanMolecularPolarizability()
{
double testResult = 2.61;
var sp = CDK.SmilesParser;
var mol = sp.ParseSmiles("C");
double result = Polarizability.CalculateKJMeanMolecularPolarizability(mol);
Assert.AreEqual(testResult, result, 0.01);
}
public void TestCalculateGHEffectiveAtomPolarizability_Allyl_mercaptan()
{
double testResult = 6.25; /* from thesis Wolfgang Hanebeck, TUM */
var sp = CDK.SmilesParser;
var mol = sp.ParseSmiles("C=CCS");
double result = Polarizability.CalculateGHEffectiveAtomPolarizability(mol, mol.Atoms[3], 100, true);
Assert.AreEqual(testResult, result, 0.01);
}
public void TestCalculateGHEffectiveAtomPolarizability_Isopentyl_iodide()
{
double testResult = 8.69; /* from thesis Wolfgang Hanebeck, TUM */
var sp = CDK.SmilesParser;
var mol = sp.ParseSmiles("C(C)(C)CCI");
double result = Polarizability.CalculateGHEffectiveAtomPolarizability(mol, mol.Atoms[5], 100, true);
Assert.AreEqual(testResult, result, 0.01);
}
public void TestGetPolarizabilitiyFactorForAtom_IAtomContainer_IAtom()
{
var sp = CDK.SmilesParser;
var mol = sp.ParseSmiles("NCCN(C)(C)");
double result = Polarizability.GetPolarizabilitiyFactorForAtom(mol, mol.Atoms[0]);
Assert.IsFalse(double.IsNaN(result));
result = Polarizability.GetPolarizabilitiyFactorForAtom(mol, mol.Atoms[3]);
Assert.IsFalse(double.IsNaN(result));
}
public void TestCalculateGHEffectiveAtomPolarizability_IAtomContainer_IAtom_Int_Boolean()
{
double[] testResult = { 4.73, 6.92 };
var sp = CDK.SmilesParser;
var mol = sp.ParseSmiles("NCCN(C)(C)");
double result = Polarizability.CalculateGHEffectiveAtomPolarizability(mol, mol.Atoms[0], 100, true);
Assert.AreEqual(testResult[0], result, 0.01);
result = Polarizability.CalculateGHEffectiveAtomPolarizability(mol, mol.Atoms[3], 100, true);
Assert.AreEqual(testResult[1], result, 0.01);
}
public void TestCalculateGHEffectiveAtomPolarizability_Ethanolamine()
{
double[] testResult = { 4.26, 3.60 }; // from thesis Wolfgang Hanebeck, TUM
var sp = CDK.SmilesParser;
var mol = sp.ParseSmiles("NCCO");
double result = Polarizability.CalculateGHEffectiveAtomPolarizability(mol, mol.Atoms[3], 100, true);
Assert.AreEqual(testResult[1], result, 0.01);
result = Polarizability.CalculateGHEffectiveAtomPolarizability(mol, mol.Atoms[0], 100, true);
Assert.AreEqual(testResult[0], result, 0.01);
}
