ambit2.tautomers.zwitterion

Class ZwitterionManager

java.lang.Object

ambit2.tautomers.zwitterion.ZwitterionManager

public class ZwitterionManager
extends Object

Field Summary

Fields

Modifier and Type	Field and Description
boolean	FlagFilterDuplicates
boolean	FlagUseCarboxylicGroups
boolean	FlagUsePhosphoricGroups
boolean	FlagUsePrimaryAmines
boolean	FlagUseSecondaryAmines
boolean	FlagUseSulfonicAndSulfinicGroups
boolean	FlagUseTertiaryAmines
protected static Logger	logger
int	MaxNumberOfRegisteredZwitterions
int	MaxNumberOfZwitterionicPairs
int	numOfGeneratedZwitterions
Map<Integer,Integer>	zwitterionCounts

Constructor Summary

Constructors

Constructor and Description
ZwitterionManager()

Method Summary

Modifier and Type	Method and Description
List<org.openscience.cdk.interfaces.IAtomContainer>	generateZwitterions()
void	setStructure(org.openscience.cdk.interfaces.IAtomContainer str)

Methods inherited from class java.lang.Object

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

Field Detail

logger

protected static final Logger logger

zwitterionCounts

public Map<Integer,Integer> zwitterionCounts

numOfGeneratedZwitterions

public int numOfGeneratedZwitterions

FlagUseCarboxylicGroups

public boolean FlagUseCarboxylicGroups

FlagUseSulfonicAndSulfinicGroups

public boolean FlagUseSulfonicAndSulfinicGroups

FlagUsePhosphoricGroups

public boolean FlagUsePhosphoricGroups

FlagUsePrimaryAmines

public boolean FlagUsePrimaryAmines

FlagUseSecondaryAmines

public boolean FlagUseSecondaryAmines

FlagUseTertiaryAmines

public boolean FlagUseTertiaryAmines

FlagFilterDuplicates

public boolean FlagFilterDuplicates

MaxNumberOfZwitterionicPairs

public int MaxNumberOfZwitterionicPairs

MaxNumberOfRegisteredZwitterions

public int MaxNumberOfRegisteredZwitterions

Constructor Detail

ZwitterionManager

public ZwitterionManager()

Method Detail

setStructure

public void setStructure(org.openscience.cdk.interfaces.IAtomContainer str)
                  throws Exception

Throws:

Exception

generateZwitterions

public List<org.openscience.cdk.interfaces.IAtomContainer> generateZwitterions()
                                                                        throws Exception

Throws:

Exception