Class ReactionSetManipulator
java.lang.Object
org.openscience.cdk.tools.manipulator.ReactionSetManipulator
- See Also:
- Source code:
- main
- Belongs to CDK module:
- standard
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Constructor Summary
Constructors -
Method Summary
Modifier and TypeMethodDescriptionstatic List<IAtomContainer>
Returns all the AtomContainer's of a Reaction.static List<IChemObject>
getAllIDs
(IReactionSet set) static IAtomContainerSet
get all Molecules object from a set of Reactions.static int
getAtomCount
(IReactionSet set) static int
getBondCount
(IReactionSet set) static IReaction
getReactionByAtomContainerID
(IReactionSet reactionSet, String id) Gets a reaction from a ReactionSet by ID of any product or reactant.static IReaction
getReactionByReactionID
(IReactionSet reactionSet, String id) Gets a reaction from a ReactionSet by ID.static IAtomContainer
getRelevantAtomContainer
(IReactionSet set, IAtom atom) static IAtomContainer
getRelevantAtomContainer
(IReactionSet set, IBond bond) static IReaction
getRelevantReaction
(IReactionSet set, IAtom atom) static IReaction
getRelevantReaction
(IReactionSet set, IBond bond) static IReactionSet
getRelevantReactions
(IReactionSet reactSet, IAtomContainer molecule) Get all Reactions object containing a Molecule from a set of Reactions.static IReactionSet
getRelevantReactionsAsProduct
(IReactionSet reactSet, IAtomContainer molecule) Get all Reactions object containing a Molecule as a Product from a set of Reactions.static IReactionSet
getRelevantReactionsAsReactant
(IReactionSet reactSet, IAtomContainer molecule) Get all Reactions object containing a Molecule as a Reactant from a set of Reactions.static void
static void
removeElectronContainer
(IReactionSet set, IElectronContainer electrons) static void
setAtomProperties
(IReactionSet set, Object propKey, Object propVal)
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Constructor Details
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ReactionSetManipulator
public ReactionSetManipulator()
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Method Details
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getAtomCount
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getBondCount
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removeAtomAndConnectedElectronContainers
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removeElectronContainer
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getAllMolecules
get all Molecules object from a set of Reactions.- Parameters:
set
- The set of reaction to inspect- Returns:
- The IAtomContanerSet
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getAllIDs
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getAllAtomContainers
Returns all the AtomContainer's of a Reaction.- Parameters:
set
- the reaction set to get the molecules from- Returns:
- a List containing the IAtomContainer objects in the IReactionSet
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getRelevantReaction
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getRelevantReaction
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getRelevantReactions
Get all Reactions object containing a Molecule from a set of Reactions.- Parameters:
reactSet
- The set of reaction to inspectmolecule
- The molecule to find- Returns:
- The IReactionSet
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getRelevantReactionsAsReactant
public static IReactionSet getRelevantReactionsAsReactant(IReactionSet reactSet, IAtomContainer molecule) Get all Reactions object containing a Molecule as a Reactant from a set of Reactions.- Parameters:
reactSet
- The set of reaction to inspectmolecule
- The molecule to find as a reactant- Returns:
- The IReactionSet
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getRelevantReactionsAsProduct
public static IReactionSet getRelevantReactionsAsProduct(IReactionSet reactSet, IAtomContainer molecule) Get all Reactions object containing a Molecule as a Product from a set of Reactions.- Parameters:
reactSet
- The set of reaction to inspectmolecule
- The molecule to find as a product- Returns:
- The IReactionSet
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getRelevantAtomContainer
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getRelevantAtomContainer
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setAtomProperties
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getAllChemObjects
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getReactionByAtomContainerID
Gets a reaction from a ReactionSet by ID of any product or reactant. If several exist, only the first one will be returned.- Parameters:
reactionSet
- The reactionSet to search inid
- The id to search for.- Returns:
- The Reaction or null;
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getReactionByReactionID
Gets a reaction from a ReactionSet by ID. If several exist, only the first one will be returned.- Parameters:
reactionSet
- The reactionSet to search inid
- The id to search for.- Returns:
- The Reaction or null;
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