TPSACalculator.hpp

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/* 
 * TPSACalculator.hpp 
 * 
 * Calculation of polar surface area based on fragment contributions (TPSA) 
 * (P. Ertl, B. Rohde, P. Selzer, J. Med. Chem. 2000, 43, 3714-3717) 
 *
 * 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_MOLPROP_TPSACALCULATOR_HPP
#define CDPL_MOLPROP_TPSACALCULATOR_HPP
 
#include "CDPL/MolProp/APIPrefix.hpp"
#include "CDPL/Chem/PatternAtomTyper.hpp"
 
 
namespace CDPL
{
 
    namespace Chem
    {
 
        class MolecularGraph;
    }
 
    namespace MolProp
    {
 
        class CDPL_MOLPROP_API TPSACalculator
        {
 
          public:
            TPSACalculator();
 
            TPSACalculator(const Chem::MolecularGraph& molgraph);
 
            double calculate(const Chem::MolecularGraph& molgraph);
 
            double getResult() const;
 
          private:
            void init();
 
            Chem::PatternAtomTyper atomTyper;
            double                 area;
        };
    } // namespace MolProp
} // namespace CDPL
 
#endif // CDPL_MOLPROP_TPSACALCULATOR_HPP