Package org.openscience.cdk.ringsearch

Class RingPartitioner

java.lang.Object
org.openscience.cdk.ringsearch.RingPartitioner
public class RingPartitioner extends Object
Partitions a RingSet into RingSets of connected rings. Rings which share an Atom, a Bond or three or more atoms with at least on other ring in the RingSet are considered connected.
Source code:
main
Belongs to CDK module:
standard

  • Field Details

  • Constructor Details

    • RingPartitioner

      public RingPartitioner()

  • Method Details

    • partitionRings

      public static List<IRingSet> partitionRings(IRingSet ringSet)
      Partitions a RingSet into RingSets of connected rings. Rings which share an Atom, a Bond or three or more atoms with at least on other ring in the RingSet are considered connected. Thus molecules such as azulene and indole will return a List with 1 element.

      Note that an isolated ring is considered to be self-connect. As a result a molecule such as biphenyl will result in a 2-element List being returned (each element corresponding to a phenyl ring).

      Parameters:
      ringSet - The RingSet to be partitioned
      Returns:
      A List of connected RingSets

    • convertToAtomContainer

      public static IAtomContainer convertToAtomContainer(IRingSet ringSet)
      Converts a RingSet to an AtomContainer.
      Parameters:
      ringSet - The RingSet to be converted.
      Returns:
      The AtomContainer containing the bonds and atoms of the ringSet.