Class ReactionSchemeManipulator
java.lang.Object
org.openscience.cdk.tools.manipulator.ReactionSchemeManipulator
- See Also:
- Source code:
- main
- Belongs to CDK module:
- standard
-
Constructor Summary
Constructors -
Method Summary
Modifier and TypeMethodDescriptionstatic IReactionScheme
createReactionScheme
(IReactionSet reactionSet) Create a IReactionScheme give a IReactionSet object.static IReactionSet
extractTopReactions
(IReactionScheme reactionScheme) Extract a set of Reactions which are in top of a IReactionScheme.static IAtomContainerSet
getAllAtomContainers
(IReactionScheme scheme) get all AtomContainers object from a set of Reactions.static IAtomContainerSet
getAllAtomContainers
(IReactionScheme scheme, IAtomContainerSet molSet) Get all molecule objects from a set of Reactions given aIAtomContainerSet
to add.getAllIDs
(IReactionScheme scheme) Get all ID of this IReactionSet.static IReactionSet
getAllReactions
(IReactionScheme scheme) Get all IReaction's object from a given IReactionScheme.static ArrayList<IAtomContainerSet>
getAtomContainerSet
(IAtomContainer origenMol, IAtomContainer finalMol, IReactionScheme reactionScheme) Extract the list of AtomContainers taking part in the IReactionScheme to originate a product given a reactant.
-
Constructor Details
-
ReactionSchemeManipulator
public ReactionSchemeManipulator()
-
-
Method Details
-
getAllAtomContainers
public static IAtomContainerSet getAllAtomContainers(IReactionScheme scheme, IAtomContainerSet molSet) Get all molecule objects from a set of Reactions given aIAtomContainerSet
to add.- Parameters:
scheme
- The set of reaction to inspectmolSet
- The set of molecules to be added- Returns:
- The IAtomContainerSet
-
getAllAtomContainers
get all AtomContainers object from a set of Reactions.- Parameters:
scheme
- The scheme of reaction to inspect- Returns:
- The IAtomContainerSet
-
getAllIDs
Get all ID of this IReactionSet.- Parameters:
scheme
- The IReactionScheme to analyze- Returns:
- A List with all ID
-
getAllReactions
Get all IReaction's object from a given IReactionScheme.- Parameters:
scheme
- The IReactionScheme to extract- Returns:
- The IReactionSet
-
createReactionScheme
Create a IReactionScheme give a IReactionSet object.- Parameters:
reactionSet
- The IReactionSet- Returns:
- The IReactionScheme
-
extractTopReactions
Extract a set of Reactions which are in top of a IReactionScheme. The top reactions are those which any of their reactants are participating in other reactions as a products.- Parameters:
reactionScheme
- The IReactionScheme- Returns:
- The set of top reactions
-
getAtomContainerSet
public static ArrayList<IAtomContainerSet> getAtomContainerSet(IAtomContainer origenMol, IAtomContainer finalMol, IReactionScheme reactionScheme) Extract the list of AtomContainers taking part in the IReactionScheme to originate a product given a reactant.- Parameters:
origenMol
- The start IAtomContainerfinalMol
- The end IAtomContainerreactionScheme
- The IReactionScheme containing the AtomContainers- Returns:
- A List of IAtomContainerSet given the path
-