ambit2.reactions.retrosynth

Class RetroSynthesis

java.lang.Object

ambit2.reactions.retrosynth.RetroSynthesis

public class RetroSynthesis
extends Object

Constructor Summary

Constructors

Constructor and Description
RetroSynthesis()
RetroSynthesis(String knowledgeBaseFile)

Method Summary

Modifier and Type	Method and Description
ArrayList<RetroSynthNode>	generateChildrenNodes(RetroSynthNode node)
ReactionKnowledgeBase	getReactionKnowledgeBase()
RetroSynthesisResult	run()
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

Constructor Detail

RetroSynthesis

public RetroSynthesis()
               throws Exception

Throws:

Exception

RetroSynthesis

public RetroSynthesis(String knowledgeBaseFile)
               throws Exception

Throws:

Exception

Method Detail

getReactionKnowledgeBase

public ReactionKnowledgeBase getReactionKnowledgeBase()

setStructure

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

run

public RetroSynthesisResult run()
                         throws EmptyMoleculeException

Throws:

EmptyMoleculeException

generateChildrenNodes

public ArrayList<RetroSynthNode> generateChildrenNodes(RetroSynthNode node)
                                                throws EmptyMoleculeException

Throws:

EmptyMoleculeException