ambit2.smarts

Class SMIRKSReaction

java.lang.Object

ambit2.smarts.SMIRKSReaction

public class SMIRKSReaction
extends Object

Field Summary

Fields

Modifier and Type	Field and Description
org.openscience.cdk.isomorphism.matchers.IQueryAtomContainer	agent
SmartsFlags	agentFlags
List<org.openscience.cdk.isomorphism.matchers.IQueryAtomContainer>	agents
List<Integer>	agentsCLG
String	agentsSmarts
protected org.openscience.cdk.interfaces.IChemObjectBuilder	builder
List<String>	mapErrors
protected SmartsToChemObject	mSTCO
org.openscience.cdk.isomorphism.matchers.IQueryAtomContainer	product
SmartsFlags	productFlags
List<SmartsAtomExpression>	productRecursiveAtoms
List<org.openscience.cdk.isomorphism.matchers.IQueryAtomContainer>	products
List<Integer>	productsCLG
String	productsSmarts
org.openscience.cdk.isomorphism.matchers.IQueryAtomContainer	reactant
List<Integer>	reactantCLG
SmartsFlags	reactantFlags
List<SmartsAtomExpression>	reactantRecursiveAtoms
List<org.openscience.cdk.isomorphism.matchers.IQueryAtomContainer>	reactants
String	reactantsSmarts

Constructor Summary

Constructors

Constructor and Description
SMIRKSReaction(org.openscience.cdk.interfaces.IChemObjectBuilder builder)

Method Summary

Modifier and Type	Method and Description
void	checkMappings()
SmartsToChemObject	getSmartsToChemObjectConvertor()
String	transformationDataToString()

Methods inherited from class java.lang.Object

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

Field Detail

reactantsSmarts

public String reactantsSmarts

agentsSmarts

public String agentsSmarts

productsSmarts

public String productsSmarts

reactantFlags

public SmartsFlags reactantFlags

agentFlags

public SmartsFlags agentFlags

productFlags

public SmartsFlags productFlags

reactantRecursiveAtoms

public List<SmartsAtomExpression> reactantRecursiveAtoms

productRecursiveAtoms

public List<SmartsAtomExpression> productRecursiveAtoms

reactant

public org.openscience.cdk.isomorphism.matchers.IQueryAtomContainer reactant

agent

public org.openscience.cdk.isomorphism.matchers.IQueryAtomContainer agent

product

public org.openscience.cdk.isomorphism.matchers.IQueryAtomContainer product

reactants

public List<org.openscience.cdk.isomorphism.matchers.IQueryAtomContainer> reactants

agents

public List<org.openscience.cdk.isomorphism.matchers.IQueryAtomContainer> agents

products

public List<org.openscience.cdk.isomorphism.matchers.IQueryAtomContainer> products

reactantCLG

public List<Integer> reactantCLG

agentsCLG

public List<Integer> agentsCLG

productsCLG

public List<Integer> productsCLG

mapErrors

public List<String> mapErrors

builder

protected org.openscience.cdk.interfaces.IChemObjectBuilder builder

mSTCO

protected SmartsToChemObject mSTCO

Constructor Detail

SMIRKSReaction

public SMIRKSReaction(org.openscience.cdk.interfaces.IChemObjectBuilder builder)

Method Detail

getSmartsToChemObjectConvertor

public SmartsToChemObject getSmartsToChemObjectConvertor()

checkMappings

public void checkMappings()

transformationDataToString

public String transformationDataToString()