public void TestMMFF94PartialCharges()
{
double[] testResult = { -0.99, 0.314, 0.66, -0.57, -0.65, 0.36, 0.36, 0, 0, 0.5 };
var sp = CDK.SmilesParser;
var ac = sp.ParseSmiles("NCC(=O)O");
AddExplicitHydrogens(ac);
MMFF94PartialCharges mmff = new MMFF94PartialCharges();
mmff.AssignMMFF94PartialCharges(ac);
for (int i = 0; i < ac.Atoms.Count; i++)
{
Assert.AreEqual(testResult[i], (ac.Atoms[i].GetProperty <double>("MMFF94charge")), 0.05);
//Debug.WriteLine("CHARGE AT " + ac.GetAtomAt(i).Symbol + " " + ac.GetAtomAt(i).GetProperty("MMFF94charge"));
}
}
public void Ctor()
{
#region
SmilesParser sp = new SmilesParser();
IAtomContainer ac = sp.ParseSmiles("CC");
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(ac);
AtomContainerManipulator.ConvertImplicitToExplicitHydrogens(ac);
MMFF94PartialCharges mmff = new MMFF94PartialCharges();
mmff.AssignMMFF94PartialCharges(ac);
#endregion
foreach (var atom in ac.Atoms)
{
Console.WriteLine(
#region result
atom.GetProperty <double>("MMFF94charge")
#endregion
);
}
}
