MoleculeFeaturesTool.java

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 * Copyright (C) 2006-2007  The Chemistry Development Kit (CDK) project
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 * as published by the Free Software Foundation; either version 2.1
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 * - 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.
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 * This program is distributed in the hope that it will be useful,
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 * GNU Lesser General Public License for more details.
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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
 * @cdk.githash
 * 
 * @see    DataFeatures
 */
public class MoleculeFeaturesTool {

    public static boolean hasPartialCharges(IMolecule molecule) {
        for (IAtom atom : molecule.atoms()) if (atom.getCharge() != 0.0000) return true;
        return false;
    }

    public static boolean hasFormalCharges(IMolecule molecule) {
        for (IAtom atom : molecule.atoms()) if (atom.getFormalCharge() != 0) return true;
        return false;
    }

    public static boolean hasElementSymbols(IMolecule molecule) {
        for (IAtom atom : molecule.atoms()) {
            if (atom.getSymbol() != null &&
                atom.getSymbol().length() > 0) return true;
        }
        return false;
    }

    /**
     * Checks whether all bonds have exactly two atoms.
     */
    public static boolean hasGraphRepresentation(IMolecule molecule) {        
        for (IBond bond : molecule.bonds()) if (bond.getAtomCount() != 2) return false;
        return true;
    }

}