TautomerScore.hpp

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/* 
 * TautomerScore.hpp 
 *
 * This file is part of the Chemical Data Processing Toolkit
 *
 * Copyright (C) 2003 Thomas Seidel <thomas.seidel@univie.ac.at>
 *
 * This library 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 of the License, or (at your option) any later version.
 *
 * This library 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 library; see the file COPYING. If not, write to
 * the Free Software Foundation, Inc., 59 Temple Place - Suite 330,
 * Boston, MA 02111-1307, USA.
 */
 
#ifndef CDPL_CHEM_TAUTOMERSCORE_HPP
#define CDPL_CHEM_TAUTOMERSCORE_HPP
 
#include "CDPL/Chem/APIPrefix.hpp"
 
 
namespace CDPL
{
 
    namespace Chem
    {
 
        class MolecularGraph;
        class Fragment;
        class Atom;
        class Bond;
 
        class CDPL_CHEM_API TautomerScore
        {
 
          public:
            TautomerScore();
 
            TautomerScore(const TautomerScore& ts);
 
            double operator()(const MolecularGraph& molgraph);
 
            TautomerScore& operator=(const TautomerScore& ts);
 
          private:
            double getAtomTypeScoreIncrement(unsigned int type, bool in_ring) const;
 
            std::size_t getUnsaturatedNeighborCount(const Atom& atom, const Bond& bond, const MolecularGraph& molgraph) const;
 
            bool is24HydroxyPyridineLike(const Fragment& ring, const MolecularGraph& molgraph) const;
            bool isAmideNitrogen(const Atom& atom, const MolecularGraph& molgraph) const;
            bool isCarboxyOxygen(const Atom& atom, const MolecularGraph& molgraph) const;
            bool hasExocyclicOH(const Atom& atom, const MolecularGraph& molgraph) const;
        };
    } // namespace Chem
} // namespace CDPL
 
#endif // CDPL_CHEM_TAUTOMERSCORE_HPP