Package org.openscience.cdk.smsd.ring
Class HanserRingFinder
- java.lang.Object
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- org.openscience.cdk.smsd.ring.HanserRingFinder
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- All Implemented Interfaces:
RingFinder
@Deprecated public class HanserRingFinder extends Object implements 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 Constructor Description HanserRingFinder()
Deprecated.
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Method Summary
All Methods Instance Methods Concrete Methods Deprecated Methods Modifier and Type Method Description Collection<List<IAtom>>
findRings(IAtomContainer molecule)
Deprecated.Returns a collection of rings.IRingSet
getRingSet(IAtomContainer molecule)
Deprecated.Returns Ring set based on Hanser Ring Finding method
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Method Detail
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findRings
public Collection<List<IAtom>> findRings(IAtomContainer molecule)
Deprecated.Returns a collection of rings.- Specified by:
findRings
in interfaceRingFinder
- Parameters:
molecule
-- Returns:
- a
Collection
ofList
s containing one ring each - See Also:
RingFinder.findRings(org.openscience.cdk.interfaces.IAtomContainer)
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getRingSet
public IRingSet getRingSet(IAtomContainer molecule) throws CDKException
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:
RingFinder.getRingSet(org.openscience.cdk.interfaces.IAtomContainer)
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