Class AtomContainerBondPermutor

All Implemented Interfaces:
Iterator<IAtomContainer>

public class AtomContainerBondPermutor extends AtomContainerPermutor
This class allows the user to iterate through the set of all possible permutations of the bond order in a given atom container. This provides a means to check the dependency of an algorithm's results on the bond order of the input atom container.

Typical use:

 AtomContainerBondPermutor permutor = new AtomContainerBondPermutor(container);
 while (permutor.hasNext()) {
   IAtomContainer permutedContainer = permutor.next();
   ...
 }
Author:
maclean
Source code:
main
Belongs to CDK module:
standard
Keywords:
permutation
Created on:
2009-09-09
  • Constructor Details

    • AtomContainerBondPermutor

      public AtomContainerBondPermutor(IAtomContainer atomContainer)
      A permutor wraps the original atom container, and produces cloned (and permuted!) copies on demand.
      Parameters:
      atomContainer - the atom container to permute
  • Method Details

    • containerFromPermutation

      public IAtomContainer containerFromPermutation(int[] permutation)
      Description copied from class: AtomContainerPermutor
      Convert a permutation (expressed as a list of numbers) into a permuted atom container. This will differ depending on the desired effect of the permutation (atoms or bonds, for example).
      Specified by:
      containerFromPermutation in class AtomContainerPermutor
      Returns:
      the atom container corresponding to this permutation