C# (CSharp) NCDK.SMSD.Labelling AtomContainerAtomPermutor.Permute Examples

Example #1

File: AtomContainerAtomPermutor.cs Project: roddickchen/NCDK

 public IEnumerator <IAtomContainer> GetEnumerator()
 {
     while (base.HasNext())
     {
         int[] p = base.GetNextPermutation();
         yield return(AtomContainerAtomPermutor.Permute(p, original));
     }
     yield break;
 }

Example #2

 public IAtomContainer GetCanonicalMolecule(IAtomContainer container)
 {
     return(AtomContainerAtomPermutor.Permute(GetCanonicalPermutation(container), container));
 }