public void GasteigerChargeTest()
{
var mol = new MolReader(FileNames.BenzeneFilePath).GetMol();
var chargedMol = mol.AssignGasteigerCharges();
Assert.IsTrue(chargedMol.Atoms().Count() > 0);
foreach (var atom in chargedMol.Atoms())
{
if (atom.IsCarbon())
{
Assert.AreEqual(-0.0618, Math.Round(atom.GetPartialCharge(), 4));
}
else
{
Assert.AreEqual(0.0618, Math.Round(atom.GetPartialCharge(), 4));
}
}
mol = new MolReader(FileNames.PropaneFilePath).GetMol();
chargedMol = mol.AssignGasteigerCharges();
Assert.IsTrue(chargedMol.Atoms().Count() > 0);
foreach (var atom in chargedMol.Atoms())
{
if (atom.IsCarbon() && (atom.GetIdx() == 1 || atom.GetIdx() == 3))
{
Assert.AreEqual(-0.0655, Math.Round(atom.GetPartialCharge(), 4));
}
else if (atom.IsCarbon() && atom.GetIdx() == 2)
{
Assert.AreEqual(-0.0588, Math.Round(atom.GetPartialCharge(), 4));
}
else if (atom.IsHydrogen() && atom.Neighbors().First().IsCarbon() && (atom.Neighbors().First().GetIdx() == 1 || atom.Neighbors().First().GetIdx() == 3))
{
Assert.AreEqual(0.0230, Math.Round(atom.GetPartialCharge(), 4));
}
else if (atom.IsHydrogen() && atom.Neighbors().First().IsCarbon() && atom.Neighbors().First().GetIdx() == 2)
{
Assert.AreEqual(0.0260, Math.Round(atom.GetPartialCharge(), 4));
}
}
}
public void FormalChargeTest()
{
var mol = new MolReader(FileNames.AceticAcidFilePath).GetMol();
this._descriptor = new MolDescriptor(mol);
Assert.AreEqual(0, this._descriptor.TotalCharge);
var newMol = mol.AssignGasteigerCharges();
Assert.AreEqual(0, Math.Round(newMol.Atoms().Sum(a => a.GetPartialCharge()), 4));
mol = new MolReader(FileNames.AcetateFilePath).GetMol();
this._descriptor = new MolDescriptor(mol);
Assert.AreEqual(-1, this._descriptor.TotalCharge);
newMol = mol.AssignGasteigerCharges();
this._descriptor = new MolDescriptor(newMol);
Assert.AreEqual(-1, Math.Round(newMol.Atoms().Sum(a => a.GetPartialCharge()), 4));
mol = new MolReader(FileNames.CyclosporineFilePath).GetMol();
this._descriptor = new MolDescriptor(mol);
Assert.AreEqual(0d, Math.Round(this._descriptor.TotalCharge, 4));
}