Package chemaxon.office.jchemoffice

Class MoleculeData

java.lang.Object

chemaxon.office.jchemoffice.MoleculeData

All Implemented Interfaces:

IMoleculeData

@PublicApi
public class MoleculeData
extends Object
implements IMoleculeData

Default implementation of IMoleculeData containing molecule structure and related metadata.

Field Summary

Fields

Modifier and Type	Field	Description
static final MoleculeData	Empty

Constructor Summary

Constructors

Constructor	Description
MoleculeData(Molecule molecule)
MoleculeData(Molecule molecule, String id)
MoleculeData(String molecule)
MoleculeData(String molecule, String format)
MoleculeData(String molecule, String format, String id)

Method Summary

Modifier and Type	Method	Description
protected void	clearNativeMolecule()
Molecule	createMolecule()	Creates a Molecule content for the MoleculeData
String	getFormat()	Returns the format of the Molecule content
String	getId()	Returns the id of the Molecule content
Molecule	getMolecule()	Returns the Molecule content of the MoleculeData
String	getStructure()	Returns the structure of the Molecule content
IMoleculeData[]	getSubStructures()	Lists all sub structures belonging to this main structure.
boolean	isEmpty()	Determines if we have an empty Molecule Data object.
void	setId(String id)	Sets the Id of the Molecule content
void	setSubStructures(IMoleculeData[] subStructures)	Assign sub structure to this main structure.

Methods inherited from class java.lang.Object

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

Field Details

Empty

public static final MoleculeData Empty

Constructor Details

MoleculeData

public MoleculeData(String molecule)

MoleculeData

public MoleculeData(String molecule,
 String format)

MoleculeData

public MoleculeData(String molecule,
 String format,
 String id)

MoleculeData

public MoleculeData(Molecule molecule,
 String id)

MoleculeData

public MoleculeData(Molecule molecule)

Method Details

isEmpty

public boolean isEmpty()

Description copied from interface: IMoleculeData

Determines if we have an empty Molecule Data object.

Specified by:

isEmpty in interface IMoleculeData

Returns:

true if there is no molecule data specified.

getMolecule

public Molecule getMolecule()
                     throws MolFormatException

Description copied from interface: IMoleculeData

Returns the Molecule content of the MoleculeData

Specified by:

getMolecule in interface IMoleculeData

Returns:

Molecule

Throws:

MolFormatException

clearNativeMolecule

protected void clearNativeMolecule()

createMolecule

public Molecule createMolecule()
                        throws MolFormatException

Description copied from interface: IMoleculeData

Creates a Molecule content for the MoleculeData

Specified by:

createMolecule in interface IMoleculeData

Returns:

Molecule

Throws:

MolFormatException

getStructure

public String getStructure()
                    throws IOException

Description copied from interface: IMoleculeData

Returns the structure of the Molecule content

Specified by:

getStructure in interface IMoleculeData

Returns:

Structure of the Molecule

Throws:

IOException

getFormat

public String getFormat()

Description copied from interface: IMoleculeData

Returns the format of the Molecule content

Specified by:

getFormat in interface IMoleculeData

Returns:

Format of the Molecule

getId

public String getId()

Description copied from interface: IMoleculeData

Returns the id of the Molecule content

Specified by:

getId in interface IMoleculeData

Returns:

Id of the Molecule

setId

public void setId(String id)

Description copied from interface: IMoleculeData

Sets the Id of the Molecule content

Specified by:

setId in interface IMoleculeData

Parameters:

id - - The identifier of the Molecule

getSubStructures

public IMoleculeData[] getSubStructures()

Description copied from interface: IMoleculeData

Lists all sub structures belonging to this main structure. (e.g. reaction components)

Specified by:

getSubStructures in interface IMoleculeData

Returns:

Array of sub structures

setSubStructures

public void setSubStructures(IMoleculeData[] subStructures)

Description copied from interface: IMoleculeData

Assign sub structure to this main structure. (e.g. Scaffold)

Specified by:

setSubStructures in interface IMoleculeData