/* $RCSfile: $ * $Author: egonw $ * $Date: 2006-05-09 21:32:32 +0200 (Tue, 09 May 2006) $   * $Revision: 6204 $ * * Copyright (C) 2006-2007  The Chemistry Development Kit (CDK) project * * Contact: cdk-devel@lists.sourceforge.net * * This program is free software; you can redistribute it and/or * modify it under the terms of the GNU Lesser General Public License * as published by the Free Software Foundation; either version 2.1 * of the License, or (at your option) any later version. * All we ask is that proper credit is given for our work, which includes * - but is not limited to - adding the above copyright notice to the beginning * of your source code files, and to any copyright notice that you may distribute * with programs based on this work. * * This program is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the * GNU Lesser General Public License for more details. * * You should have received a copy of the GNU Lesser General Public License * along with this program; if not, write to the Free Software * Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA. * */package org.openscience.cdk.tools.features;import org.openscience.cdk.interfaces.IAtom;import org.openscience.cdk.interfaces.IBond;import org.openscience.cdk.interfaces.IMolecule;import org.openscience.cdk.tools.DataFeatures;import java.util.Iterator;/** * Utility that helps determine which data features are present. *  * @author egonw *  * @see    DataFeatures */public class MoleculeFeaturesTool {    public static boolean hasPartialCharges(IMolecule molecule) {        java.util.Iterator atoms = molecule.atoms();        while (atoms.hasNext()) {            if (((IAtom)atoms.next()).getCharge() != 0.0000) return true;        }        return false;    }    public static boolean hasFormalCharges(IMolecule molecule) {        java.util.Iterator atoms = molecule.atoms();        while (atoms.hasNext()) {            if (((IAtom)atoms.next()).getFormalCharge() != 0) return true;        }        return false;    }    public static boolean hasElementSymbols(IMolecule molecule) {        java.util.Iterator atoms = molecule.atoms();        while (atoms.hasNext()) {            IAtom atom = (IAtom)atoms.next();            if (atom.getSymbol() != null &&                atom.getSymbol().length() > 0) return true;        }        return false;    }    /**     * Checks wether all bonds have exactly two atoms.     */    public static boolean hasGraphRepresentation(IMolecule molecule) {        Iterator bonds = molecule.bonds();        while (bonds.hasNext()) {            IBond bond = (IBond) bonds.next();                   if (bond.getAtomCount() != 2) return false;        }        return true;    }}