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); }