public abstract class AbstractReactor extends MappingHandler
Constructor and Description |
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AbstractReactor() |
Modifier and Type | Method and Description |
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abstract java.util.List<org.openscience.cdk.interfaces.IBond> |
getEductBonds() |
abstract org.openscience.cdk.interfaces.IAtomContainerSet |
getExpandedProducts() |
abstract java.lang.Double |
getExpandedProductStoichiometry(int i) |
abstract org.openscience.cdk.interfaces.IAtomContainerSet |
getExpandedReactants() |
abstract java.lang.Double |
getExpandedReactantStoichiometry(int i) |
abstract int |
getMappingCount() |
abstract java.util.List<org.openscience.cdk.interfaces.IBond> |
getProductBonds() |
abstract boolean |
getReactionBalanceFlag() |
abstract boolean |
getReactionBalanceFlagWithChargeBalance() |
abstract boolean |
getReactionBalanceFlagWithoutHydrogen() |
abstract org.openscience.cdk.interfaces.IReaction |
getReactionWithAtomAtomMapping() |
cleanMapping, setMappingFlags, setMappingFlags
printAtomAtomMapping, printAtoms, printMolecule, printReaction
public abstract java.util.List<org.openscience.cdk.interfaces.IBond> getEductBonds()
public abstract java.lang.Double getExpandedProductStoichiometry(int i)
i
- Index Ith positionpublic abstract org.openscience.cdk.interfaces.IAtomContainerSet getExpandedProducts() throws java.io.IOException
java.io.IOException
public abstract java.lang.Double getExpandedReactantStoichiometry(int i)
i
- Index Ith positionpublic abstract org.openscience.cdk.interfaces.IAtomContainerSet getExpandedReactants() throws java.io.IOException
java.io.IOException
public abstract int getMappingCount()
public abstract java.util.List<org.openscience.cdk.interfaces.IBond> getProductBonds()
public abstract boolean getReactionBalanceFlag() throws java.io.IOException
java.io.IOException
public abstract boolean getReactionBalanceFlagWithChargeBalance() throws java.io.IOException
java.io.IOException
public abstract boolean getReactionBalanceFlagWithoutHydrogen()
public abstract org.openscience.cdk.interfaces.IReaction getReactionWithAtomAtomMapping() throws java.lang.Exception
java.lang.Exception