public class BlockMapping
extends java.lang.Object
Constructor and Description |
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BlockMapping(org.openscience.cdk.interfaces.IReaction reaction) |
Modifier and Type | Method and Description |
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BlockList |
getBlockListForProduct(org.openscience.cdk.interfaces.IAtomContainer container) |
BlockList |
getBlockListForReactant(org.openscience.cdk.interfaces.IAtomContainer container) |
java.util.List<BlockPair> |
getBlockPairs() |
int[] |
getContainerPermutationForProduct(org.openscience.cdk.interfaces.IAtomContainer product) |
int[] |
getContainerPermutationForReactant(org.openscience.cdk.interfaces.IAtomContainer reactant) |
int[] |
getPermutationOfProducts()
Gets a permutation of the product atom containers.
|
int[] |
getPermutationOfReactants()
Gets a permutation of the reactant atom containers.
|
java.util.List<Block> |
getProductBlocks() |
java.util.List<Block> |
getReactantBlocks() |
org.openscience.cdk.interfaces.IReaction |
getReaction() |
int[] |
getTotalPermutation() |
java.lang.String |
toString() |
public BlockMapping(org.openscience.cdk.interfaces.IReaction reaction)
reaction
- public java.util.List<BlockPair> getBlockPairs()
public java.util.List<Block> getReactantBlocks()
public java.util.List<Block> getProductBlocks()
public org.openscience.cdk.interfaces.IReaction getReaction()
public int[] getTotalPermutation()
public int[] getPermutationOfReactants()
public int[] getContainerPermutationForReactant(org.openscience.cdk.interfaces.IAtomContainer reactant)
reactant
- public int[] getPermutationOfProducts()
public int[] getContainerPermutationForProduct(org.openscience.cdk.interfaces.IAtomContainer product)
product
- public BlockList getBlockListForReactant(org.openscience.cdk.interfaces.IAtomContainer container)
container
- public BlockList getBlockListForProduct(org.openscience.cdk.interfaces.IAtomContainer container)
container
- public java.lang.String toString()
toString
in class java.lang.Object