Package org.openscience.cdk.ringsearch

Class SSSRFinder

java.lang.Object
org.openscience.cdk.ringsearch.SSSRFinder
@Deprecated public class SSSRFinder extends Object
Deprecated.
Use the Cycles API Cycles.sssr(IAtomContainer)
Finds the Smallest Set of Smallest Rings. This is an implementation of an algorithm by Franziska Berger, Peter Gritzmann, and Sven deVries, TU München, [Berger, F. et. al.. Algorithmica. 2004. null].

Additional related algorithms from [Berger, F. and Gritzmann, P. and De Vries, S., Cyclic Invariants for Molecular Graphs, 2004, Lehrstuhl für Angewandte Geometrie und Diskrete Mathematik, Technische Universität München, http://www-m9.ma.tum.de/dm/cycles/].

Author:
Ulrich Bauer <ulrich.bauer@alumni.tum.de>
Dictionary pointer(s):
findSmallestSetOfSmallestRings_Berger in the Blue Obelisk Chemoinformatics Dictionary [blue-obelisk:findSmallestSetOfSmallestRings_Berger]
Source code:
main
Belongs to CDK module:
standard
Keywords:
smallest-set-of-rings, ring search

  • Constructor Details

    • SSSRFinder

      public SSSRFinder(IAtomContainer container)
      Deprecated.
      Constructs a SSSRFinder for a specified molecule.
      Parameters:
      container - the molecule to be searched for rings

  • Method Details

    • findSSSR

      public IRingSet findSSSR()
      Deprecated.
      Finds a Smallest Set of Smallest Rings. The returned set is not uniquely defined.
      Returns:
      a RingSet containing the SSSR

    • findEssentialRings

      public IRingSet findEssentialRings()
      Deprecated.
      Finds the Set of Essential Rings. These rings are contained in every possible SSSR. The returned set is uniquely defined.
      Returns:
      a RingSet containing the Essential Rings

    • findRelevantRings

      public IRingSet findRelevantRings()
      Deprecated.
      Finds the Set of Relevant Rings. These rings are contained in every possible SSSR. The returned set is uniquely defined.
      Returns:
      a RingSet containing the Relevant Rings

    • findEquivalenceClasses

      public List findEquivalenceClasses()
      Deprecated.
      Finds the "interchangeability" equivalence classes. The interchangeability relation is described in [GLS00].
      Returns:
      a List of RingSets containing the rings in an equivalence class

    • getSSSRWeightVector

      public int[] getSSSRWeightVector()
      Deprecated.
      Returns a vector containing the lengths of the rings in a SSSR. The vector is uniquely defined for any SSSR of a molecule.
      Returns:
      An int[] containing the length of the rings in a SSSR

    • getEquivalenceClassesSizeVector

      public int[] getEquivalenceClassesSizeVector()
      Deprecated.
      Returns a vector containing the size of the "interchangeability" equivalence classes. The vector is uniquely defined for any SSSR of a molecule.
      Returns:
      An int[] containing the size of the equivalence classes in a SSSR