ambit2.structure2name.components

Class MoleculeAnalysis

java.lang.Object

ambit2.structure2name.components.MoleculeAnalysis

public class MoleculeAnalysis
extends Object

Constructor Summary

Constructors

Constructor and Description
MoleculeAnalysis()

Method Summary

Modifier and Type	Method and Description
void	analyse()
void	calcRingSet()
List<int[]>	getAtomRingIndices()
org.openscience.cdk.interfaces.IAtomContainer	getMolecule()
org.openscience.cdk.interfaces.IRingSet	getRingSet()
void	setAtomRingIndices(List<int[]> atomRingIndices)
void	setMolecule(org.openscience.cdk.interfaces.IAtomContainer molecule)
void	setRingSet(org.openscience.cdk.interfaces.IRingSet ringSet)

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Detail

MoleculeAnalysis

public MoleculeAnalysis()

Method Detail

getMolecule

public org.openscience.cdk.interfaces.IAtomContainer getMolecule()

setMolecule

public void setMolecule(org.openscience.cdk.interfaces.IAtomContainer molecule)

calcRingSet

public void calcRingSet()

getRingSet

public org.openscience.cdk.interfaces.IRingSet getRingSet()

setRingSet

public void setRingSet(org.openscience.cdk.interfaces.IRingSet ringSet)

getAtomRingIndices

public List<int[]> getAtomRingIndices()

setAtomRingIndices

public void setAtomRingIndices(List<int[]> atomRingIndices)

analyse

public void analyse()