Package org.openscience.cdk.ringsearch
Class SSSRFinder
java.lang.Object
org.openscience.cdk.ringsearch.SSSRFinder
Deprecated.
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 Summary
ConstructorsConstructorDescriptionSSSRFinder
(IAtomContainer container) Deprecated.Constructs a SSSRFinder for a specified molecule. -
Method Summary
Modifier and TypeMethodDescriptionDeprecated.Finds the "interchangeability" equivalence classes.Deprecated.Finds the Set of Essential Rings.Deprecated.Finds the Set of Relevant Rings.findSSSR()
Deprecated.Finds a Smallest Set of Smallest Rings.int[]
Deprecated.Returns a vector containing the size of the "interchangeability" equivalence classes.int[]
Deprecated.Returns a vector containing the lengths of the rings in a SSSR.
-
Constructor Details
-
SSSRFinder
Deprecated.Constructs a SSSRFinder for a specified molecule.- Parameters:
container
- the molecule to be searched for rings
-
-
Method Details
-
findSSSR
Deprecated.Finds a Smallest Set of Smallest Rings. The returned set is not uniquely defined.- Returns:
- a RingSet containing the SSSR
-
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
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
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
-
Cycles
APICycles.sssr(IAtomContainer)