Class MoleculeSetManipulator
- java.lang.Object
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- org.openscience.cdk.tools.manipulator.MoleculeSetManipulator
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public class MoleculeSetManipulator extends Object
- See Also:
ChemModelManipulator
- Source code:
- main
- Belongs to CDK module:
- standard
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Constructor Summary
Constructors Constructor Description MoleculeSetManipulator()
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Method Summary
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Method Detail
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getAtomCount
public static int getAtomCount(IAtomContainerSet set)
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getBondCount
public static int getBondCount(IAtomContainerSet set)
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removeAtomAndConnectedElectronContainers
public static void removeAtomAndConnectedElectronContainers(IAtomContainerSet set, IAtom atom)
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removeElectronContainer
public static void removeElectronContainer(IAtomContainerSet set, IElectronContainer electrons)
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getAllAtomContainers
public static List<IAtomContainer> getAllAtomContainers(IAtomContainerSet set)
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
public static double getTotalCharge(IAtomContainerSet set)
- Parameters:
set
- The collection of IAtomContainer objects- Returns:
- The total charge on the collection of molecules
- See Also:
AtomContainerSetManipulator
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getTotalFormalCharge
public static double getTotalFormalCharge(IAtomContainerSet set)
- Parameters:
set
- The collection of IAtomContainer objects- Returns:
- The total formal charge on the collection of molecules
- See Also:
AtomContainerSetManipulator
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getTotalHydrogenCount
public static int getTotalHydrogenCount(IAtomContainerSet set)
- Parameters:
set
- The collection of IAtomContainer objects- Returns:
- the total implicit hydrogen count on the collection of molecules
- See Also:
AtomContainerSetManipulator
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getAllIDs
public static List<String> getAllIDs(IAtomContainerSet set)
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setAtomProperties
public static void setAtomProperties(IAtomContainerSet set, Object propKey, Object propVal)
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getRelevantAtomContainer
public static IAtomContainer getRelevantAtomContainer(IAtomContainerSet moleculeSet, IAtom atom)
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getRelevantAtomContainer
public static IAtomContainer getRelevantAtomContainer(IAtomContainerSet moleculeSet, IBond bond)
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getAllChemObjects
public static List<IChemObject> getAllChemObjects(IAtomContainerSet set)
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