ambit2.tautomers.ranking

Class EnergyRanking

java.lang.Object

ambit2.tautomers.ranking.EnergyRanking

public class EnergyRanking
extends Object

Field Summary

Fields

Modifier and Type	Field and Description
List<EnergyRule>	rules

Constructor Summary

Constructors

Constructor and Description
EnergyRanking()
EnergyRanking(String jsonRulesFile)

Method Summary

Modifier and Type	Method and Description
double	calculateRank(org.openscience.cdk.interfaces.IAtomContainer tautomer, KnowledgeBase knowledgeBase)
double	calculateRank(TautomerIncrementStep incStep, org.openscience.cdk.interfaces.IAtomContainer tautomer)
void	loadDefaultEnergyRules()

Methods inherited from class java.lang.Object

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

Field Detail

rules

public List<EnergyRule> rules

Constructor Detail

EnergyRanking

public EnergyRanking()
              throws Exception

Throws:

Exception

EnergyRanking

public EnergyRanking(String jsonRulesFile)
              throws Exception

Throws:

Exception

Method Detail

loadDefaultEnergyRules

public void loadDefaultEnergyRules()
                            throws Exception

Throws:

Exception

calculateRank

public double calculateRank(TautomerIncrementStep incStep,
                            org.openscience.cdk.interfaces.IAtomContainer tautomer)
                     throws Exception

Throws:

Exception

calculateRank

public double calculateRank(org.openscience.cdk.interfaces.IAtomContainer tautomer,
                            KnowledgeBase knowledgeBase)
                     throws Exception

Throws:

Exception