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); }