public class MoleculeSetManipulator extends Object
ChemModelManipulator
Constructor and Description |
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MoleculeSetManipulator() |
Modifier and Type | Method and Description |
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static List<IAtomContainer> |
getAllAtomContainers(IAtomContainerSet set)
Returns all the AtomContainer's of a MoleculeSet.
|
static List<IChemObject> |
getAllChemObjects(IAtomContainerSet set) |
static List<String> |
getAllIDs(IAtomContainerSet set) |
static int |
getAtomCount(IAtomContainerSet set) |
static int |
getBondCount(IAtomContainerSet set) |
static IAtomContainer |
getRelevantAtomContainer(IAtomContainerSet moleculeSet,
IAtom atom) |
static IAtomContainer |
getRelevantAtomContainer(IAtomContainerSet moleculeSet,
IBond bond) |
static double |
getTotalCharge(IAtomContainerSet set) |
static double |
getTotalFormalCharge(IAtomContainerSet set) |
static int |
getTotalHydrogenCount(IAtomContainerSet set) |
static void |
removeAtomAndConnectedElectronContainers(IAtomContainerSet set,
IAtom atom) |
static void |
removeElectronContainer(IAtomContainerSet set,
IElectronContainer electrons) |
static void |
setAtomProperties(IAtomContainerSet set,
Object propKey,
Object propVal) |
public static int getAtomCount(IAtomContainerSet set)
public static int getBondCount(IAtomContainerSet set)
public static void removeAtomAndConnectedElectronContainers(IAtomContainerSet set, IAtom atom)
public static void removeElectronContainer(IAtomContainerSet set, IElectronContainer electrons)
public static List<IAtomContainer> getAllAtomContainers(IAtomContainerSet set)
set
- The collection of IAtomContainer objectspublic static double getTotalCharge(IAtomContainerSet set)
set
- The collection of IAtomContainer objectsAtomContainerSetManipulator
public static double getTotalFormalCharge(IAtomContainerSet set)
set
- The collection of IAtomContainer objectsAtomContainerSetManipulator
public static int getTotalHydrogenCount(IAtomContainerSet set)
set
- The collection of IAtomContainer objectsAtomContainerSetManipulator
public static List<String> getAllIDs(IAtomContainerSet set)
public static void setAtomProperties(IAtomContainerSet set, Object propKey, Object propVal)
public static IAtomContainer getRelevantAtomContainer(IAtomContainerSet moleculeSet, IAtom atom)
public static IAtomContainer getRelevantAtomContainer(IAtomContainerSet moleculeSet, IBond bond)
public static List<IChemObject> getAllChemObjects(IAtomContainerSet set)
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