Package org.openscience.cdk.ringsearch
Class RingPartitioner
- java.lang.Object
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- org.openscience.cdk.ringsearch.RingPartitioner
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Field Summary
Fields Modifier and Type Field Description static boolean
debug
Debugging on/off
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Constructor Summary
Constructors Constructor Description RingPartitioner()
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Method Summary
All Methods Static Methods Concrete Methods Modifier and Type Method Description static IAtomContainer
convertToAtomContainer(IRingSet ringSet)
Converts a RingSet to an AtomContainer.static List<IRingSet>
partitionRings(IRingSet ringSet)
Partitions a RingSet into RingSets of connected rings.
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Field Detail
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debug
public static final boolean debug
Debugging on/off- See Also:
- Constant Field Values
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Method Detail
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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
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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.
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