@TestClass(value="org.openscience.cdk.tools.manipulator.MoleculeSetManipulatorTest") 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(IMoleculeSet set)
Returns all the AtomContainer's of a MoleculeSet.
|
static List<IChemObject> |
getAllChemObjects(IMoleculeSet set) |
static List<String> |
getAllIDs(IMoleculeSet set) |
static int |
getAtomCount(IAtomContainerSet set) |
static int |
getBondCount(IAtomContainerSet set) |
static IAtomContainer |
getRelevantAtomContainer(IMoleculeSet moleculeSet,
IAtom atom) |
static IAtomContainer |
getRelevantAtomContainer(IMoleculeSet moleculeSet,
IBond bond) |
static double |
getTotalCharge(IMoleculeSet set) |
static double |
getTotalFormalCharge(IMoleculeSet set) |
static int |
getTotalHydrogenCount(IMoleculeSet set) |
static void |
removeAtomAndConnectedElectronContainers(IMoleculeSet set,
IAtom atom) |
static void |
removeElectronContainer(IMoleculeSet set,
IElectronContainer electrons) |
static void |
setAtomProperties(IMoleculeSet set,
Object propKey,
Object propVal) |
@TestMethod(value="testGetAtomCount_IAtomContainerSet") public static int getAtomCount(IAtomContainerSet set)
@TestMethod(value="testGetBondCount_IAtomContainerSet") public static int getBondCount(IAtomContainerSet set)
@TestMethod(value="testRemoveAtomAndConnectedElectronContainers_IMoleculeSet_IAtom") public static void removeAtomAndConnectedElectronContainers(IMoleculeSet set, IAtom atom)
@TestMethod(value="testRemoveElectronContainer_IMoleculeSet_IElectronContainer") public static void removeElectronContainer(IMoleculeSet set, IElectronContainer electrons)
@TestMethod(value="testGetAllAtomContainers_IMoleculeSet") public static List<IAtomContainer> getAllAtomContainers(IMoleculeSet set)
set
- The collection of IMolecule objects@TestMethod(value="testGetTotalCharge_IMoleculeSet") public static double getTotalCharge(IMoleculeSet set)
set
- The collection of IMolecule objectsAtomContainerSetManipulator
@TestMethod(value="testGetTotalFormalCharge_IMoleculeSet") public static double getTotalFormalCharge(IMoleculeSet set)
set
- The collection of IMolecule objectsAtomContainerSetManipulator
@TestMethod(value="testGetTotalHydrogenCount_IMoleculeSet") public static int getTotalHydrogenCount(IMoleculeSet set)
set
- The collection of IMolecule objectsAtomContainerSetManipulator
@TestMethod(value="testGetAllIDs_IMoleculeSet") public static List<String> getAllIDs(IMoleculeSet set)
@TestMethod(value="testSetAtomProperties_IMoleculeSet_Object_Object") public static void setAtomProperties(IMoleculeSet set, Object propKey, Object propVal)
@TestMethod(value="testGetRelevantAtomContainer_IMoleculeSet_IAtom") public static IAtomContainer getRelevantAtomContainer(IMoleculeSet moleculeSet, IAtom atom)
@TestMethod(value="testGetRelevantAtomContainer_IMoleculeSet_IBond") public static IAtomContainer getRelevantAtomContainer(IMoleculeSet moleculeSet, IBond bond)
@TestMethod(value="testGetAllChemObjects_IMoleculeSet") public static List<IChemObject> getAllChemObjects(IMoleculeSet set)