public void ClearProps()
{
IAtomContainer mol = LoadSmi("o1cccc1");
int sizeBefore = mol.GetProperties().Count;
Assert.IsTrue(mmff.AssignAtomTypes(mol));
Assert.IsTrue(mmff.PartialCharges(mol));
mmff.ClearProps(mol);
Assert.AreEqual(sizeBefore, mol.GetProperties().Count);
}
public static void Main()
{
{
#region
IAtomContainer mol = TestMoleculeFactory.MakeAlphaPinene();
Mmff mmff = new Mmff();
mmff.AssignAtomTypes(mol);
mmff.PartialCharges(mol);
mmff.ClearProps(mol); // optional
#endregion
}
}