@TestClass(value="org.openscience.cdk.tools.manipulator.ReactionManipulatorTest") public class ReactionManipulator extends Object
ChemModelManipulator
Constructor and Description |
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ReactionManipulator() |
Modifier and Type | Method and Description |
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static List<IAtomContainer> |
getAllAtomContainers(IReaction reaction)
Returns all the AtomContainer's of a Reaction.
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static List<IChemObject> |
getAllChemObjects(IReaction reaction) |
static List<String> |
getAllIDs(IReaction reaction) |
static IMoleculeSet |
getAllMolecules(IReaction reaction)
get all molecule of a IReaction.
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static IMoleculeSet |
getAllProducts(IReaction reaction)
get all products of a IReaction
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static IMoleculeSet |
getAllReactants(IReaction reaction)
get all reactants of a IReaction
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static int |
getAtomCount(IReaction reaction) |
static int |
getBondCount(IReaction reaction) |
static IChemObject |
getMappedChemObject(IReaction reaction,
IChemObject chemObject)
get the IAtom which is mapped
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static IAtomContainer |
getRelevantAtomContainer(IReaction reaction,
IAtom atom) |
static IAtomContainer |
getRelevantAtomContainer(IReaction reaction,
IBond bond) |
static void |
removeAtomAndConnectedElectronContainers(IReaction reaction,
IAtom atom) |
static void |
removeElectronContainer(IReaction reaction,
IElectronContainer electrons) |
static IReaction |
reverse(IReaction reaction)
Returns a new Reaction object which is the reverse of the given
Reaction.
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static void |
setAtomProperties(IReaction reaction,
Object propKey,
Object propVal) |
@TestMethod(value="testGetAtomCount_IReaction") public static int getAtomCount(IReaction reaction)
@TestMethod(value="testGetBondCount_IReaction") public static int getBondCount(IReaction reaction)
@TestMethod(value="testRemoveAtomAndConnectedElectronContainers_IReaction_IAtom") public static void removeAtomAndConnectedElectronContainers(IReaction reaction, IAtom atom)
@TestMethod(value="testRemoveElectronContainer_IReaction_IElectronContainer") public static void removeElectronContainer(IReaction reaction, IElectronContainer electrons)
@TestMethod(value="testGetAllMolecules_IReaction") public static IMoleculeSet getAllMolecules(IReaction reaction)
reaction
- The IReaction@TestMethod(value="testGetAllProducts_IReaction") public static IMoleculeSet getAllProducts(IReaction reaction)
reaction
- The IReaction@TestMethod(value="testGetAllReactants_IReaction") public static IMoleculeSet getAllReactants(IReaction reaction)
reaction
- The IReaction@TestMethod(value="testReverse_IReaction") public static IReaction reverse(IReaction reaction)
reaction
- the reaction being considered@TestMethod(value="testGetAllAtomContainers_IReaction") public static List<IAtomContainer> getAllAtomContainers(IReaction reaction)
reaction
- The reaction being considered@TestMethod(value="testGetAllIDs_IReaction") public static List<String> getAllIDs(IReaction reaction)
@TestMethod(value="testGetRelevantAtomContainer_IReaction_IAtom") public static IAtomContainer getRelevantAtomContainer(IReaction reaction, IAtom atom)
@TestMethod(value="testGetRelevantAtomContainer_IReaction_IBond") public static IAtomContainer getRelevantAtomContainer(IReaction reaction, IBond bond)
@TestMethod(value="testSetAtomProperties_IReactionSet_Object_Object") public static void setAtomProperties(IReaction reaction, Object propKey, Object propVal)
@TestMethod(value="testGetAllChemObjects_IReactionSet") public static List<IChemObject> getAllChemObjects(IReaction reaction)
@TestMethod(value="testGetMappedChemObject_IReaction_IAtom,testGetMappedChemObject_IReaction_IBond") public static IChemObject getMappedChemObject(IReaction reaction, IChemObject chemObject)
reaction
- The IReaction which contains the mappingchemObject
- The IChemObject which will be searched its mapped IChemObject