Class MoleculeSetManipulator
java.lang.Object
org.openscience.cdk.tools.manipulator.MoleculeSetManipulator
- 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 MoleculeSet.static List<IChemObject>
static int
static int
static IAtomContainer
getRelevantAtomContainer
(IAtomContainerSet moleculeSet, IAtom atom) static IAtomContainer
getRelevantAtomContainer
(IAtomContainerSet moleculeSet, IBond bond) static double
static double
static int
static void
static void
removeElectronContainer
(IAtomContainerSet set, IElectronContainer electrons) static void
setAtomProperties
(IAtomContainerSet set, Object propKey, Object propVal)
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Constructor Details
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MoleculeSetManipulator
public MoleculeSetManipulator()
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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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getAllAtomContainers
Returns all the AtomContainer's of a MoleculeSet.- Parameters:
set
- The collection of IAtomContainer objects- Returns:
- a list containing individual IAtomContainer's
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getTotalCharge
- Parameters:
set
- The collection of IAtomContainer objects- Returns:
- The total charge on the collection of molecules
- See Also:
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getTotalFormalCharge
- Parameters:
set
- The collection of IAtomContainer objects- Returns:
- The total formal charge on the collection of molecules
- See Also:
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getTotalHydrogenCount
- Parameters:
set
- The collection of IAtomContainer objects- Returns:
- the total implicit hydrogen count on the collection of molecules
- See Also:
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getAllIDs
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setAtomProperties
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getRelevantAtomContainer
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getRelevantAtomContainer
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getAllChemObjects
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