Package org.openscience.cdk.tools.manipulator

Class ChemFileManipulator

java.lang.Object

org.openscience.cdk.tools.manipulator.ChemFileManipulator

public class ChemFileManipulator
extends Object

Class with convenience methods that provide methods from methods from ChemObjects within the ChemFile.

See Also:

• AtomContainer.removeAtomAndConnectedElectronContainers(IAtom)

Constructor Summary

Constructors

Constructor	Description
ChemFileManipulator()

Method Summary

Modifier and Type	Method	Description
static List<IAtomContainer>	getAllAtomContainers(IChemFile file)	Returns all the AtomContainer's of a ChemFile.
static List<IChemModel>	getAllChemModels(IChemFile file)	Get a list of all ChemModels inside an IChemFile.
static List<IChemObject>	getAllChemObjects(IChemFile file)	Returns a List of all IChemObject inside a ChemFile.
static List<String>	getAllIDs(IChemFile file)
static List<IReaction>	getAllReactions(IChemFile file)	Get a list of all IReaction inside an IChemFile.
static int	getAtomCount(IChemFile file)	Get the total number of atoms inside an IChemFile.
static int	getBondCount(IChemFile file)	Get the total number of bonds inside an IChemFile.

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Details

ChemFileManipulator

public ChemFileManipulator()

Method Details

getAtomCount

public static int getAtomCount(IChemFile file)

Get the total number of atoms inside an IChemFile.

Parameters:

file - The IChemFile object.

Returns:

The number of Atom object inside.

getBondCount

public static int getBondCount(IChemFile file)

Get the total number of bonds inside an IChemFile.

Parameters:

file - The IChemFile object.

Returns:

The number of Bond object inside.

getAllChemObjects

public static List<IChemObject> getAllChemObjects(IChemFile file)

Returns a List of all IChemObject inside a ChemFile.

Returns:

A list of all ChemObjects

getAllIDs

public static List<String> getAllIDs(IChemFile file)

getAllAtomContainers

public static List<IAtomContainer> getAllAtomContainers(IChemFile file)

Returns all the AtomContainer's of a ChemFile.

getAllChemModels

public static List<IChemModel> getAllChemModels(IChemFile file)

Get a list of all ChemModels inside an IChemFile.

Parameters:

file - The IChemFile object.

Returns:

The List of IChemModel objects inside.

getAllReactions

public static List<IReaction> getAllReactions(IChemFile file)

Get a list of all IReaction inside an IChemFile.

Parameters:

file - The IChemFile object.

Returns:

The List of IReaction objects inside.