public class ReactionSetManipulator extends Object
ChemModelManipulator
Constructor and Description |
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ReactionSetManipulator() |
Modifier and Type | Method and Description |
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static List<IAtomContainer> |
getAllAtomContainers(IReactionSet set)
Returns all the AtomContainer's of a Reaction.
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static List<IChemObject> |
getAllChemObjects(IReactionSet set) |
static List<String> |
getAllIDs(IReactionSet set) |
static IAtomContainerSet |
getAllMolecules(IReactionSet set)
get all Molecules object from a set of Reactions.
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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.
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static IReaction |
getReactionByReactionID(IReactionSet reactionSet,
String id)
Gets a reaction from a ReactionSet by ID.
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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.
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static IReactionSet |
getRelevantReactionsAsProduct(IReactionSet reactSet,
IAtomContainer molecule)
Get all Reactions object containing a Molecule as a Product from a set of
Reactions.
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static IReactionSet |
getRelevantReactionsAsReactant(IReactionSet reactSet,
IAtomContainer molecule)
Get all Reactions object containing a Molecule as a Reactant from a set
of Reactions.
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static void |
removeAtomAndConnectedElectronContainers(IReactionSet set,
IAtom atom) |
static void |
removeElectronContainer(IReactionSet set,
IElectronContainer electrons) |
static void |
setAtomProperties(IReactionSet set,
Object propKey,
Object propVal) |
public static int getAtomCount(IReactionSet set)
public static int getBondCount(IReactionSet set)
public static void removeAtomAndConnectedElectronContainers(IReactionSet set, IAtom atom)
public static void removeElectronContainer(IReactionSet set, IElectronContainer electrons)
public static IAtomContainerSet getAllMolecules(IReactionSet set)
set
- The set of reaction to inspectpublic static List<String> getAllIDs(IReactionSet set)
public static List<IAtomContainer> getAllAtomContainers(IReactionSet set)
set
- the reaction set to get the molecules frompublic static IReaction getRelevantReaction(IReactionSet set, IAtom atom)
public static IReaction getRelevantReaction(IReactionSet set, IBond bond)
public static IReactionSet getRelevantReactions(IReactionSet reactSet, IAtomContainer molecule)
reactSet
- The set of reaction to inspectmolecule
- The molecule to findpublic static IReactionSet getRelevantReactionsAsReactant(IReactionSet reactSet, IAtomContainer molecule)
reactSet
- The set of reaction to inspectmolecule
- The molecule to find as a reactantpublic static IReactionSet getRelevantReactionsAsProduct(IReactionSet reactSet, IAtomContainer molecule)
reactSet
- The set of reaction to inspectmolecule
- The molecule to find as a productpublic static IAtomContainer getRelevantAtomContainer(IReactionSet set, IAtom atom)
public static IAtomContainer getRelevantAtomContainer(IReactionSet set, IBond bond)
public static void setAtomProperties(IReactionSet set, Object propKey, Object propVal)
public static List<IChemObject> getAllChemObjects(IReactionSet set)
public static IReaction getReactionByAtomContainerID(IReactionSet reactionSet, String id)
reactionSet
- The reactionSet to search inid
- The id to search for.public static IReaction getReactionByReactionID(IReactionSet reactionSet, String id)
reactionSet
- The reactionSet to search inid
- The id to search for.Copyright © 2018. All Rights Reserved.