Package org.openscience.cdk.tools

Class DataFeatures

java.lang.Object

org.openscience.cdk.tools.DataFeatures

public class DataFeatures
extends Object

Class with constants for possible data features defined in the a Data Feature Ontology. Actual integers are random and should not be used directly.

To test whether a IChemFormat supports a certain feature, the following code can be used:

 int features = new XYZFormat().getSupportedDataFeatures();
 boolean has3DCoords = (features & HAS_3D_COORDINATES) == HAS_3D_COORDINATES;
 

This list of constants matches the latest Blue Obelisk Data Features Ontology.

Author:

Egon Willighagen <ewilligh@uni-koeln.de>

Source code:

main

Belongs to CDK module:

annotation

Field Summary

Fields

Modifier and Type	Field	Description
static final int	HAS_2D_COORDINATES
static final int	HAS_3D_COORDINATES
static final int	HAS_ATOM_ELEMENT_SYMBOL
static final int	HAS_ATOM_FORMAL_CHARGES
static final int	HAS_ATOM_HYBRIDIZATIONS	FIXME: NOT YET IN BODF !!!
static final int	HAS_ATOM_ISOTOPE_NUMBERS
static final int	HAS_ATOM_MASS_NUMBERS
static final int	HAS_ATOM_PARTIAL_CHARGES
static final int	HAS_DIETZ_REPRESENTATION
static final int	HAS_FRACTIONAL_CRYSTAL_COORDINATES
static final int	HAS_GRAPH_REPRESENTATION
static final int	HAS_REACTIONS	FIXME: NOT YET IN BODF !!!
static final int	HAS_UNITCELL_PARAMETERS	FIXME: NOT YET IN BODF !!!
static final int	NONE	Indicated that no feature are defined.

Constructor Summary

Constructors

Constructor	Description
DataFeatures()

Method Summary

Methods inherited from class java.lang.Object

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

Field Details

NONE

public static final int NONE

Indicated that no feature are defined.

See Also:

• Constant Field Values

HAS_2D_COORDINATES

public static final int HAS_2D_COORDINATES

See Also:

• Constant Field Values

Dictionary pointer(s):

coordinates2D in the Blue Obelisk Data Features Dictionary [bodf:coordinates2D]

HAS_3D_COORDINATES

public static final int HAS_3D_COORDINATES

See Also:

• Constant Field Values

Dictionary pointer(s):

coordinates3D in the Blue Obelisk Data Features Dictionary [bodf:coordinates3D]

HAS_FRACTIONAL_CRYSTAL_COORDINATES

public static final int HAS_FRACTIONAL_CRYSTAL_COORDINATES

See Also:

• Constant Field Values

Dictionary pointer(s):

fractionalUnitCellCoordinatesCoordinates in the Blue Obelisk Data Features Dictionary [bodf:fractionalUnitCellCoordinatesCoordinates]

HAS_ATOM_ELEMENT_SYMBOL

public static final int HAS_ATOM_ELEMENT_SYMBOL

See Also:

• Constant Field Values

Dictionary pointer(s):

hasAtomElementSymbol in the Blue Obelisk Data Features Dictionary [bodf:hasAtomElementSymbol]

HAS_ATOM_PARTIAL_CHARGES

public static final int HAS_ATOM_PARTIAL_CHARGES

See Also:

• Constant Field Values

Dictionary pointer(s):

partialAtomicCharges in the Blue Obelisk Data Features Dictionary [bodf:partialAtomicCharges]

HAS_ATOM_FORMAL_CHARGES

public static final int HAS_ATOM_FORMAL_CHARGES

See Also:

• Constant Field Values

Dictionary pointer(s):

formalAtomicCharges in the Blue Obelisk Data Features Dictionary [bodf:formalAtomicCharges]

HAS_ATOM_HYBRIDIZATIONS

public static final int HAS_ATOM_HYBRIDIZATIONS

FIXME: NOT YET IN BODF !!!

See Also:

• Constant Field Values

HAS_ATOM_MASS_NUMBERS

public static final int HAS_ATOM_MASS_NUMBERS

See Also:

• Constant Field Values

Dictionary pointer(s):

massNumbers in the Blue Obelisk Data Features Dictionary [bodf:massNumbers]

HAS_ATOM_ISOTOPE_NUMBERS

public static final int HAS_ATOM_ISOTOPE_NUMBERS

See Also:

• Constant Field Values

Dictionary pointer(s):

isotopeNumbers in the Blue Obelisk Data Features Dictionary [bodf:isotopeNumbers]

HAS_GRAPH_REPRESENTATION

public static final int HAS_GRAPH_REPRESENTATION

See Also:

• Constant Field Values

Dictionary pointer(s):

graphRepresentation in the Blue Obelisk Data Features Dictionary [bodf:graphRepresentation]

HAS_DIETZ_REPRESENTATION

public static final int HAS_DIETZ_REPRESENTATION

See Also:

• Constant Field Values

Dictionary pointer(s):

dietzRepresentation in the Blue Obelisk Data Features Dictionary [bodf:dietzRepresentation]

HAS_UNITCELL_PARAMETERS

public static final int HAS_UNITCELL_PARAMETERS

FIXME: NOT YET IN BODF !!!

See Also:

• Constant Field Values

HAS_REACTIONS

public static final int HAS_REACTIONS

FIXME: NOT YET IN BODF !!!

See Also:

• Constant Field Values

Constructor Details

DataFeatures

public DataFeatures()