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 static void TearDown()
{
smipar = null;
mmff = null;
}
static MmffTest()
{
smipar = CDK.SmilesParser;
mmff = new Mmff();
}