ambit2.tautomers.rules

Class TautomerRegion

java.lang.Object

ambit2.tautomers.rules.TautomerRegion

public class TautomerRegion
extends Object

Constructor Summary

Constructors

Constructor and Description
TautomerRegion()

Method Summary

Modifier and Type	Method and Description
void	calculateRegion(org.openscience.cdk.interfaces.IAtomContainer target)
List<String>	getCustomExcludeRegionSmarts()
List<Integer>	getExcludeAtomIndices()
boolean	isExcludeAromaticSystems()
boolean	isExcludeAzideGroups()
boolean	isExcludeNitroGroup()
boolean	isexcludeNitroGroupPartially()
boolean	isExcludeNitroxides()
boolean	isExcludeSulfonylGroups()
boolean	isRuleInstanceInRegion(IRuleInstance ruleInst, org.openscience.cdk.interfaces.IAtomContainer mol)
void	nullifyRegion()
void	setCustomExcludeRegionsSmarts(List<String> customExcludeRegionSmarts)
void	setExcludeAromaticSystems(boolean excludeAromaticSystems)
void	setExcludeAtomIndices(List<Integer> excludeAtomIndices)
void	setExcludeAzideGroups(boolean excludeAzideGroups)
void	setExcludeNitroGroup(boolean excludeNitroGroup)
void	setExcludeNitroGroupPartially(boolean excludeNitroGroupPartially)
void	setExcludeNitroxides(boolean excludeNitroxides)
void	setExcludeSulfonylGroups(boolean excludeSulfonylGroups)
void	setUseRegion(boolean useRegion)
boolean	useRegion()

Methods inherited from class java.lang.Object

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

Constructor Detail

TautomerRegion

public TautomerRegion()

Method Detail

useRegion

public boolean useRegion()

nullifyRegion

public void nullifyRegion()

setUseRegion

public void setUseRegion(boolean useRegion)

isexcludeNitroGroupPartially

public boolean isexcludeNitroGroupPartially()

setExcludeNitroGroupPartially

public void setExcludeNitroGroupPartially(boolean excludeNitroGroupPartially)

isExcludeNitroxides

public boolean isExcludeNitroxides()

setExcludeNitroxides

public void setExcludeNitroxides(boolean excludeNitroxides)

isExcludeNitroGroup

public boolean isExcludeNitroGroup()

setExcludeNitroGroup

public void setExcludeNitroGroup(boolean excludeNitroGroup)

isExcludeSulfonylGroups

public boolean isExcludeSulfonylGroups()

setExcludeSulfonylGroups

public void setExcludeSulfonylGroups(boolean excludeSulfonylGroups)

isExcludeAzideGroups

public boolean isExcludeAzideGroups()

setExcludeAzideGroups

public void setExcludeAzideGroups(boolean excludeAzideGroups)

isExcludeAromaticSystems

public boolean isExcludeAromaticSystems()

setExcludeAromaticSystems

public void setExcludeAromaticSystems(boolean excludeAromaticSystems)

getCustomExcludeRegionSmarts

public List<String> getCustomExcludeRegionSmarts()

setCustomExcludeRegionsSmarts

public void setCustomExcludeRegionsSmarts(List<String> customExcludeRegionSmarts)

getExcludeAtomIndices

public List<Integer> getExcludeAtomIndices()

setExcludeAtomIndices

public void setExcludeAtomIndices(List<Integer> excludeAtomIndices)

isRuleInstanceInRegion

public boolean isRuleInstanceInRegion(IRuleInstance ruleInst,
                                      org.openscience.cdk.interfaces.IAtomContainer mol)

calculateRegion

public void calculateRegion(org.openscience.cdk.interfaces.IAtomContainer target)