Package org.openscience.cdk.smsd.ring
Class HanserRingFinder
java.lang.Object
org.openscience.cdk.smsd.ring.HanserRingFinder
- All Implemented Interfaces:
RingFinder
Deprecated.
Use CDK AllRingsFinder. A more recent version of SMSD is available at
http://github.com/asad/smsd.
Finds the Set of all Rings. This is an implementation of the algorithm
published in [Hanser, Th. et. al.. J. Chem. Inf. Comput. Sci.. 1996. 36]. Some of the comments refer to pseudo code
fragments listed in this article. The concept is that a regular molecular
graph is first converted into a path graph (refer PathGraph.java),
i.e. a graph where the edges are actually paths. This can list several
nodes that are implicitly connecting the two nodes between the path
is formed (refer PathEdge.java).
The paths that join source and sink node are step by step fused and the joined
nodes are deleted from the path graph (collapsed path). What remains is a graph
of paths that have the same start and endpoint and are thus rings (source=sink=ring).
- Author:
- Syed Asad Rahman <asad@ebi.ac.uk> 2009-2010
- Source code:
- main
- Belongs to CDK module:
- smsd
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Constructor Summary
Constructors -
Method Summary
Modifier and TypeMethodDescriptionfindRings
(IAtomContainer molecule) Deprecated.Returns a collection of rings.getRingSet
(IAtomContainer molecule) Deprecated.Returns Ring set based on Hanser Ring Finding method
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Constructor Details
-
HanserRingFinder
public HanserRingFinder()Deprecated.
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Method Details
-
findRings
Deprecated.Returns a collection of rings.- Specified by:
findRings
in interfaceRingFinder
- Parameters:
molecule
-- Returns:
- a
Collection
ofList
s containing one ring each - See Also:
-
getRingSet
Deprecated.Returns Ring set based on Hanser Ring Finding method- Specified by:
getRingSet
in interfaceRingFinder
- Parameters:
molecule
-- Returns:
- report collected the rings
- Throws:
CDKException
- See Also:
-