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 } }