ambit2.tautomers

Class TautomerUtils

java.lang.Object

ambit2.tautomers.TautomerUtils

public class TautomerUtils
extends Object

Nested Class Summary

Nested Classes

Modifier and Type	Class and Description
static class	TautomerUtils.TautomerPair

Constructor Summary

Constructors

Constructor and Description
TautomerUtils()

Method Summary

Modifier and Type	Method and Description
static ArrayList<TautomerUtils.TautomerPair>	generatePairForEachRuleInstance(TautomerManager tman, org.openscience.cdk.interfaces.IAtomContainer mol, boolean FlagFilter)
static double	getFastTautomerCountEstimation(TautomerManager tman, org.openscience.cdk.interfaces.IAtomContainer mol)
static double	getTautomerCountEstimation(TautomerManager tman, org.openscience.cdk.interfaces.IAtomContainer mol)

Methods inherited from class java.lang.Object

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

Constructor Detail

TautomerUtils

public TautomerUtils()

Method Detail

getFastTautomerCountEstimation

public static double getFastTautomerCountEstimation(TautomerManager tman,
                                                    org.openscience.cdk.interfaces.IAtomContainer mol)
                                             throws Exception

Throws:

Exception

getTautomerCountEstimation

public static double getTautomerCountEstimation(TautomerManager tman,
                                                org.openscience.cdk.interfaces.IAtomContainer mol)
                                         throws Exception

Throws:

Exception

generatePairForEachRuleInstance

public static ArrayList<TautomerUtils.TautomerPair> generatePairForEachRuleInstance(TautomerManager tman,
                                                                                    org.openscience.cdk.interfaces.IAtomContainer mol,
                                                                                    boolean FlagFilter)
                                                                             throws Exception

Throws:

Exception