public class RBlastReaction
extends java.lang.Object
Constructor and Description |
---|
RBlastReaction(org.openscience.cdk.interfaces.IReaction reaction,
BlockPair pair) |
RBlastReaction(org.openscience.cdk.interfaces.IReaction reaction,
boolean useMappingGraph) |
RBlastReaction(org.openscience.cdk.interfaces.IReaction reaction,
java.util.List<BlockPair> pairs) |
Modifier and Type | Method and Description |
---|---|
java.util.Map<org.openscience.cdk.interfaces.IAtom,IStereoAndConformation> |
getAtomStereoProductMap() |
java.util.Map<org.openscience.cdk.interfaces.IAtom,IStereoAndConformation> |
getAtomStereoReactantMap() |
java.util.List<org.openscience.cdk.interfaces.IBond> |
getBondsCleavedInReactant() |
java.util.List<org.openscience.cdk.interfaces.IBond> |
getBondsFormedInProduct() |
java.util.List<org.openscience.cdk.interfaces.IBond> |
getBondsOrderChangedInProduct() |
java.util.List<org.openscience.cdk.interfaces.IBond> |
getBondsOrderChangedInReactant() |
java.util.List<org.openscience.cdk.interfaces.IBond> |
getBondsStereoChangedInProduct() |
java.util.List<org.openscience.cdk.interfaces.IBond> |
getBondsStereoChangedInReactant() |
java.util.List<BlockPair> |
getMappedSubgraphs() |
org.openscience.cdk.interfaces.IReaction |
getReaction() |
void |
setReaction(org.openscience.cdk.interfaces.IReaction reaction) |
public RBlastReaction(org.openscience.cdk.interfaces.IReaction reaction, boolean useMappingGraph)
reaction
- useMappingGraph
- public RBlastReaction(org.openscience.cdk.interfaces.IReaction reaction, BlockPair pair)
reaction
- pair
- public RBlastReaction(org.openscience.cdk.interfaces.IReaction reaction, java.util.List<BlockPair> pairs)
reaction
- pairs
- public java.util.List<org.openscience.cdk.interfaces.IBond> getBondsStereoChangedInProduct()
public java.util.List<org.openscience.cdk.interfaces.IBond> getBondsStereoChangedInReactant()
public org.openscience.cdk.interfaces.IReaction getReaction()
public void setReaction(org.openscience.cdk.interfaces.IReaction reaction)
reaction
- public java.util.List<BlockPair> getMappedSubgraphs()
public java.util.List<org.openscience.cdk.interfaces.IBond> getBondsCleavedInReactant()
public java.util.List<org.openscience.cdk.interfaces.IBond> getBondsFormedInProduct()
public java.util.List<org.openscience.cdk.interfaces.IBond> getBondsOrderChangedInProduct()
public java.util.List<org.openscience.cdk.interfaces.IBond> getBondsOrderChangedInReactant()
public java.util.Map<org.openscience.cdk.interfaces.IAtom,IStereoAndConformation> getAtomStereoProductMap()
public java.util.Map<org.openscience.cdk.interfaces.IAtom,IStereoAndConformation> getAtomStereoReactantMap()