C# (CSharp) NCDK.ForceFields Mmff Examples

Example #1

 public static void Main()
 {
     {
         #region
         IAtomContainer mol  = TestMoleculeFactory.MakeAlphaPinene();
         Mmff           mmff = new Mmff();
         mmff.AssignAtomTypes(mol);
         mmff.PartialCharges(mol);
         mmff.ClearProps(mol); // optional
         #endregion
     }
 }

Example #2

File: MmffTest.cs Project: roddickchen/NCDK

 public static void TearDown()
 {
     smipar = null;
     mmff   = null;
 }

Example #3

File: MmffTest.cs Project: roddickchen/NCDK

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