public class Reactor extends AbstractReactor implements java.io.Serializable
Modifier and Type | Method and Description |
---|---|
IMappingAlgorithm |
getAlgorithm() |
int |
getDelta() |
java.util.List<org.openscience.cdk.interfaces.IBond> |
getEductBonds() |
org.openscience.cdk.interfaces.IAtomContainerSet |
getExpandedProducts() |
java.lang.Double |
getExpandedProductStoichiometry(int i) |
org.openscience.cdk.interfaces.IAtomContainerSet |
getExpandedReactants() |
java.lang.Double |
getExpandedReactantStoichiometry(int i) |
java.util.Map<java.lang.Integer,java.lang.Integer> |
getInputRankLabelledAtomsProduct()
Old Atom Rank in the product mapped to new Rank
|
java.util.Map<java.lang.Integer,java.lang.Integer> |
getInputRankLabelledAtomsReactant()
Old Atom Rank in the reactant mapped to new Rank
|
int |
getMappingCount() |
java.util.List<org.openscience.cdk.interfaces.IBond> |
getProductBonds() |
boolean |
getReactionBalanceFlag() |
boolean |
getReactionBalanceFlagWithChargeBalance() |
boolean |
getReactionBalanceFlagWithoutHydrogen() |
MoleculeMoleculeMapping |
getReactionBlastMolMapping() |
org.openscience.cdk.interfaces.IReaction |
getReactionWithAtomAtomMapping() |
java.lang.String |
toString() |
cleanMapping, setMappingFlags, setMappingFlags
printAtomAtomMapping, printAtoms, printMolecule, printReaction
public java.lang.String toString()
toString
in class java.lang.Object
public org.openscience.cdk.interfaces.IAtomContainerSet getExpandedReactants() throws java.io.IOException
getExpandedReactants
in class AbstractReactor
java.io.IOException
public org.openscience.cdk.interfaces.IAtomContainerSet getExpandedProducts() throws java.io.IOException
getExpandedProducts
in class AbstractReactor
java.io.IOException
public org.openscience.cdk.interfaces.IReaction getReactionWithAtomAtomMapping() throws java.lang.Exception
getReactionWithAtomAtomMapping
in class AbstractReactor
java.lang.Exception
public java.lang.Double getExpandedReactantStoichiometry(int i)
getExpandedReactantStoichiometry
in class AbstractReactor
i
- Index Ith positionpublic java.lang.Double getExpandedProductStoichiometry(int i)
getExpandedProductStoichiometry
in class AbstractReactor
i
- Index at I th positionpublic boolean getReactionBalanceFlag() throws java.io.IOException
getReactionBalanceFlag
in class AbstractReactor
java.io.IOException
public boolean getReactionBalanceFlagWithChargeBalance() throws java.io.IOException
getReactionBalanceFlagWithChargeBalance
in class AbstractReactor
java.io.IOException
public boolean getReactionBalanceFlagWithoutHydrogen()
getReactionBalanceFlagWithoutHydrogen
in class AbstractReactor
public java.util.List<org.openscience.cdk.interfaces.IBond> getEductBonds()
getEductBonds
in class AbstractReactor
public java.util.List<org.openscience.cdk.interfaces.IBond> getProductBonds()
getProductBonds
in class AbstractReactor
public int getMappingCount()
getMappingCount
in class AbstractReactor
public int getDelta()
public MoleculeMoleculeMapping getReactionBlastMolMapping()
public IMappingAlgorithm getAlgorithm()
public java.util.Map<java.lang.Integer,java.lang.Integer> getInputRankLabelledAtomsReactant()
public java.util.Map<java.lang.Integer,java.lang.Integer> getInputRankLabelledAtomsProduct()