ambit2.reactions.retrosynth

Class SyntheticStrategy

java.lang.Object

ambit2.reactions.retrosynth.SyntheticStrategy

public class SyntheticStrategy
extends Object

Nested Class Summary

Nested Classes

Modifier and Type	Class and Description
static class	SyntheticStrategy.ReactionCenterComplexityMethod

Field Summary

Fields

Modifier and Type	Field and Description
protected AtomComplexity	atomComplexity
List<DescriptorWeight>	productComplexityDescirptors
SyntheticStrategy.ReactionCenterComplexityMethod	reactionCenterComplexityMethod
IFunction	reactionCenterScoreFunction
Map<String,Double>	reactionClassScores
ReactionScoreSchema	reactionScoreSchema
protected SyntheticStrategyDescriptorSolver	solver
Map<String,Double>	trasformTypeScores

Constructor Summary

Constructors

Constructor and Description
SyntheticStrategy()
SyntheticStrategy(File file)

Method Summary

Modifier and Type	Method and Description
ArrayList<IRetroSynthRuleInstance>	applyStrategy(org.openscience.cdk.interfaces.IAtomContainer target, ArrayList<IRetroSynthRuleInstance> ruleInstances)
ReactionScore	calcReactionScore(GenericReactionInstance gri)
String	getAsJSONString()
static SyntheticStrategy	getDefaultSyntheticStrategy()
static Object[]	getRandomSelection(Map<GenericReaction,List<List<org.openscience.cdk.interfaces.IAtom>>> instances)
void	loadFromJSON(File jsonFile)

Methods inherited from class java.lang.Object

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

Field Detail

reactionScoreSchema

public ReactionScoreSchema reactionScoreSchema

productComplexityDescirptors

public List<DescriptorWeight> productComplexityDescirptors

reactionCenterScoreFunction

public IFunction reactionCenterScoreFunction

reactionClassScores

public Map<String,Double> reactionClassScores

trasformTypeScores

public Map<String,Double> trasformTypeScores

reactionCenterComplexityMethod

public SyntheticStrategy.ReactionCenterComplexityMethod reactionCenterComplexityMethod

solver

protected SyntheticStrategyDescriptorSolver solver

atomComplexity

protected AtomComplexity atomComplexity

Constructor Detail

SyntheticStrategy

public SyntheticStrategy()

SyntheticStrategy

public SyntheticStrategy(File file)

Method Detail

calcReactionScore

public ReactionScore calcReactionScore(GenericReactionInstance gri)

getDefaultSyntheticStrategy

public static SyntheticStrategy getDefaultSyntheticStrategy()

loadFromJSON

public void loadFromJSON(File jsonFile)
                  throws Exception

Throws:

Exception

getAsJSONString

public String getAsJSONString()

applyStrategy

public ArrayList<IRetroSynthRuleInstance> applyStrategy(org.openscience.cdk.interfaces.IAtomContainer target,
                                                        ArrayList<IRetroSynthRuleInstance> ruleInstances)

getRandomSelection

public static Object[] getRandomSelection(Map<GenericReaction,List<List<org.openscience.cdk.interfaces.IAtom>>> instances)