public static void Main()
{
{
#region
IAtomContainer mol = TestMoleculeFactory.MakeAlphaPinene();
Mmff mmff = new Mmff();
mmff.AssignAtomTypes(mol);
mmff.PartialCharges(mol);
mmff.ClearProps(mol); // optional
#endregion
}
}
public void TetrazoleAnion()
{
IAtomContainer mol = LoadSmi("[N-]1N=CN=N1");
Assert.IsTrue(mmff.AssignAtomTypes(mol));
AssertAtomTypes(mol, "N5M", "N5M", "C5", "N5M", "N5M", "HC");
Assert.IsTrue(mmff.PartialCharges(mol));
AssertPartialCharges(mol, -0.25, -0.5875, 0.525, -0.5875, -0.25, 0.15);
AssertPartialChargeSum(mol, -1);
}