ambit2.tautomers.ranking

Class CanonicTautomer

java.lang.Object

ambit2.tautomers.ranking.CanonicTautomer

public class CanonicTautomer
extends Object

Field Summary

Fields

Modifier and Type	Field and Description
protected boolean	FlagStoreCACTVSRank
protected TautomerManager	tman

Constructor Summary

Constructors

Constructor and Description
CanonicTautomer(TautomerManager tman)

Method Summary

Modifier and Type	Method and Description
org.openscience.cdk.interfaces.IAtomContainer	getCanonicTautomer(List<org.openscience.cdk.interfaces.IAtomContainer> tautomers)
org.openscience.cdk.interfaces.IAtomContainer	getMinInchiTautomer(List<org.openscience.cdk.interfaces.IAtomContainer> tautomers)
TautomerManager	getTman()
boolean	isFlagStoreCACTVSRank()
void	setFlagStoreCACTVSRank(boolean flagStoreCACTVSRank)
void	setTman(TautomerManager tman)

Methods inherited from class java.lang.Object

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

Field Detail

tman

protected TautomerManager tman

FlagStoreCACTVSRank

protected boolean FlagStoreCACTVSRank

Constructor Detail

CanonicTautomer

public CanonicTautomer(TautomerManager tman)

Method Detail

getTman

public TautomerManager getTman()

setTman

public void setTman(TautomerManager tman)

isFlagStoreCACTVSRank

public boolean isFlagStoreCACTVSRank()

setFlagStoreCACTVSRank

public void setFlagStoreCACTVSRank(boolean flagStoreCACTVSRank)

getCanonicTautomer

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

Throws:

Exception

getMinInchiTautomer

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

Throws:

Exception