XLogPCalculator.hpp

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/* 
 * XLogPCalculator.hpp 
 *  
 * Calculation of the partition coefficient by an atom-additive method
 * (R. Wang, Y. Gao, L. Lai, Persp. Drug Disc. Design 2000, 19, 47-66)
 *
 * 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_XLOGPCALCULATOR_HPP
#define CDPL_MOLPROP_XLOGPCALCULATOR_HPP
 
#include <cstddef>
 
#include "CDPL/MolProp/APIPrefix.hpp"
#include "CDPL/Chem/SubstructureHistogramCalculator.hpp"
#include "CDPL/Chem/PatternAtomTyper.hpp"
#include "CDPL/Math/Vector.hpp"
 
 
namespace CDPL
{
 
    namespace Chem
    {
 
        class Atom;
    }
 
    namespace MolProp
    {
 
        class CDPL_MOLPROP_API XLogPCalculator
        {
 
          public:
            static constexpr std::size_t FEATURE_VECTOR_SIZE = 101;
 
            XLogPCalculator();
 
            XLogPCalculator(const Chem::MolecularGraph& molgraph);
 
            double calculate(const Chem::MolecularGraph& molgraph);
 
            double getResult() const;
 
            const Math::DVector& getFeatureVector() const;
 
            const Math::DVector& getAtomContributions() const;
 
          private:
            void init(const Chem::MolecularGraph& molgraph);
 
            void countHydrophicCarbons(const Chem::MolecularGraph& molgraph);
 
            bool hasTopDistanceBelow4(const Chem::Atom& curr_atom, const Chem::Atom& tgt_atom, const Chem::MolecularGraph& molgraph,
                                      const Chem::Atom& prev_atom, std::size_t curr_dist);
 
            void calcLogP(const Chem::MolecularGraph& molgraph);
 
            Math::DVector                         featureVector;
            Math::DVector                         atomContribs;
            double                                logP;
            Chem::PatternAtomTyper                atomTyper;
            Chem::SubstructureHistogramCalculator corrSubstructHistoCalc;
        };
    } // namespace MolProp
} // namespace CDPL
 
#endif // CDPL_MOLPROP_XLOGPCALCULATOR_HPP