@TestClass(value="org.openscience.cdk.tools.manipulator.ReactionSchemeManipulatorTest") 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 List<String> |
getAllIDs(IReactionScheme scheme)
Get all ID of this IReactionSet.
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static IMoleculeSet |
getAllMolecules(IReactionScheme scheme)
get all Molecules object from a set of Reactions.
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static IMoleculeSet |
getAllMolecules(IReactionScheme scheme,
IMoleculeSet molSet)
Get all Molecules object from a set of Reactions given a IMoleculeSet to add.
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static IReactionSet |
getAllReactions(IReactionScheme scheme)
Get all IReaction's object from a given IReactionScheme.
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static ArrayList<IMoleculeSet> |
getMoleculeSet(IMolecule origenMol,
IMolecule finalMol,
IReactionScheme reactionScheme)
Extract the list of molecules taking part in the IReactionScheme to originate a
product given a reactant.
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@TestMethod(value="testGetAllMolecules_IReactionScheme_IMoleculeSet") public static IMoleculeSet getAllMolecules(IReactionScheme scheme, IMoleculeSet molSet)
scheme
- The set of reaction to inspectmolSet
- The set of molecules to be added@TestMethod(value="testGetAllMolecules_IReactionScheme") public static IMoleculeSet getAllMolecules(IReactionScheme scheme)
scheme
- The scheme of reaction to inspect@TestMethod(value="testGetAllIDs_IReactionScheme") public static List<String> getAllIDs(IReactionScheme scheme)
scheme
- The IReactionScheme to analyze@TestMethod(value="testGetAllReactions_IReactionScheme") public static IReactionSet getAllReactions(IReactionScheme scheme)
scheme
- The IReactionScheme to extract@TestMethod(value="testCreateReactionScheme_IReactionSet") public static IReactionScheme createReactionScheme(IReactionSet reactionSet)
reactionSet
- The IReactionSet@TestMethod(value="testExtractTopReactions_IReactionScheme") public static IReactionSet extractTopReactions(IReactionScheme reactionScheme)
reactionScheme
- The IReactionScheme@TestMethod(value="testGetMoleculeSet_IMolecule_IMolecule_IReactionScheme") public static ArrayList<IMoleculeSet> getMoleculeSet(IMolecule origenMol, IMolecule finalMol, IReactionScheme reactionScheme)
origenMol
- The start IMoleculefinalMol
- The end IMoleculereactionScheme
- The IReactionScheme containing the molecules