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* $Date: 2006-05-09 21:32:32 +0200 (Tue, 09 May 2006) $
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* Copyright (C) 2006-2007 Egon Willighagen <egonw@users.sf.net>
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* Contact: cdk-devel@lists.sourceforge.net
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* This program is free software; you can redistribute it and/or
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* modify it under the terms of the GNU Lesser General Public License
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* as published by the Free Software Foundation; either version 2.1
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* of the License, or (at your option) any later version.
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* All we ask is that proper credit is given for our work, which includes
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* - but is not limited to - adding the above copyright notice to the beginning
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* of your source code files, and to any copyright notice that you may distribute
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* with programs based on this work.
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* This program is distributed in the hope that it will be useful,
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* but WITHOUT ANY WARRANTY; without even the implied warranty of
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* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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* GNU Lesser General Public License for more details.
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* You should have received a copy of the GNU Lesser General Public License
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* along with this program; if not, write to the Free Software
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* Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA.
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package org.openscience.cdk.tools;
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* Class with constants for possible data features defined in the
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* a Data Feature Ontology. Actual integers are random
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* and should <b>not</b> be used directly.
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* <p>To test wether a IChemFormat supports a certain feature, the
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* following code can be used:
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* int features = new XYZFormat().getSupportedDataFeatures();
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* boolean has3DCoords = (features & HAS_3D_COORDINATES) == HAS_3D_COORDINATES;
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* <p>This list of constants matches the latest <a href="http://qsar.sourceforge.net/ontologies/data-features/index.xhtml"
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* >Blue Obelisk Data Features Ontology</a>.
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* @author Egon Willighagen <ewilligh@uni-koeln.de>
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public class DataFeatures {
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public final static int NONE = 0;
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// The int allows for up to 750 different properties. Should
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/** @cdk.dictref bodf:coordinates2D */
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public final static int HAS_2D_COORDINATES = 1<<0;
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/** @cdk.dictref bodf:coordinates3D */
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public final static int HAS_3D_COORDINATES = 1<<1;
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/** @cdk.dictref bodf:fractionalUnitCellCoordinatesCoordinates */
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public final static int HAS_FRACTIONAL_CRYSTAL_COORDINATES = 1<<2;
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/** @cdk.dictref bodf:hasAtomElementSymbol */
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public final static int HAS_ATOM_ELEMENT_SYMBOL = 1<<3;
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/** @cdk.dictref bodf:partialAtomicCharges */
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public final static int HAS_ATOM_PARTIAL_CHARGES = 1<<4;
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/** @cdk.dictref bodf:formalAtomicCharges */
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public final static int HAS_ATOM_FORMAL_CHARGES = 1<<5;
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/** FIXME: NOT YET IN BODF !!! **/
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public final static int HAS_ATOM_HYBRIDIZATIONS = 1<<6;
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/** @cdk.dictref bodf:massNumbers */
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public final static int HAS_ATOM_MASS_NUMBERS = 1<<7;
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/** @cdk.dictref bodf:isotopeNumbers */
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public final static int HAS_ATOM_ISOTOPE_NUMBERS = 1<<8;
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/** @cdk.dictref bodf:graphRepresentation */
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public final static int HAS_GRAPH_REPRESENTATION = 1<<9;
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/** @cdk.dictref bodf:dietzRepresentation */
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public final static int HAS_DIETZ_REPRESENTATION = 1<<10;
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/** FIXME: NOT YET IN BODF !!! **/
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public final static int HAS_UNITCELL_PARAMETERS = 1<<11;
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/** FIXME: NOT YET IN BODF !!! **/
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public final static int HAS_REACTIONS = 1<<12;