public class ReactionSchemeManipulator extends Object
ChemModelManipulator
Constructor and Description |
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ReactionSchemeManipulator() |
Modifier and Type | Method and Description |
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static IReactionScheme |
createReactionScheme(IReactionSet reactionSet)
Create a IReactionScheme give a IReactionSet object.
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static IReactionSet |
extractTopReactions(IReactionScheme reactionScheme)
Extract a set of Reactions which are in top of a IReactionScheme.
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static IAtomContainerSet |
getAllAtomContainers(IReactionScheme scheme)
get all AtomContainers object from a set of Reactions.
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static IAtomContainerSet |
getAllAtomContainers(IReactionScheme scheme,
IAtomContainerSet molSet)
Get all molecule objects from a set of Reactions given a
IAtomContainerSet to add. |
static List<String> |
getAllIDs(IReactionScheme scheme)
Get all ID of this IReactionSet.
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static IReactionSet |
getAllReactions(IReactionScheme scheme)
Get all IReaction's object from a given IReactionScheme.
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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.
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public static IAtomContainerSet getAllAtomContainers(IReactionScheme scheme, IAtomContainerSet molSet)
IAtomContainerSet
to add.scheme
- The set of reaction to inspectmolSet
- The set of molecules to be addedpublic static IAtomContainerSet getAllAtomContainers(IReactionScheme scheme)
scheme
- The scheme of reaction to inspectpublic static List<String> getAllIDs(IReactionScheme scheme)
scheme
- The IReactionScheme to analyzepublic static IReactionSet getAllReactions(IReactionScheme scheme)
scheme
- The IReactionScheme to extractpublic static IReactionScheme createReactionScheme(IReactionSet reactionSet)
reactionSet
- The IReactionSetpublic static IReactionSet extractTopReactions(IReactionScheme reactionScheme)
reactionScheme
- The IReactionSchemepublic static ArrayList<IAtomContainerSet> getAtomContainerSet(IAtomContainer origenMol, IAtomContainer finalMol, IReactionScheme reactionScheme)
origenMol
- The start IAtomContainerfinalMol
- The end IAtomContainerreactionScheme
- The IReactionScheme containing the AtomContainersCopyright © 2021. All rights reserved.