PubChemFingerprintGenerator.hpp

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/* 
 * PubChemFingerprintGenerator.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_DESCR_PUBCHEMFINGERPRINTGENERATOR_HPP
#define CDPL_DESCR_PUBCHEMFINGERPRINTGENERATOR_HPP
 
#include <cstddef>
#include <unordered_set>
 
#include "CDPL/Descr/APIPrefix.hpp"
#include "CDPL/Chem/SubstructureSearch.hpp"
#include "CDPL/Chem/Fragment.hpp"
#include "CDPL/Chem/ExtendedSSSR.hpp"
#include "CDPL/Util/BitSet.hpp"
 
 
namespace CDPL
{
 
    namespace Descr
    {
 
        class CDPL_DESCR_API PubChemFingerprintGenerator
        {
 
          public:
            static constexpr std::size_t NUM_BITS = 881;
            
            PubChemFingerprintGenerator();
 
            PubChemFingerprintGenerator(const PubChemFingerprintGenerator& gen);
            
            PubChemFingerprintGenerator(const Chem::MolecularGraph& molgraph, Util::BitSet& fp);
 
            void generate(const Chem::MolecularGraph& molgraph, Util::BitSet& fp);
 
            PubChemFingerprintGenerator& operator=(const PubChemFingerprintGenerator& gen)
            {
                return *this;
            }
 
          private:
            void setElementCountBits(const Chem::MolecularGraph& molgraph, Util::BitSet& fp) const;
            void setRingCountBits(const Chem::MolecularGraph& molgraph, Util::BitSet& fp);
            void setAtomPairBits(const Chem::MolecularGraph& molgraph, Util::BitSet& fp);
            void setAtomEnvPatternBits(const Chem::MolecularGraph& molgraph, Util::BitSet& fp);
            void setSubstructPatternBits(const Chem::MolecularGraph& molgraph, Util::BitSet& fp);
 
            typedef std::unordered_set<std::size_t> AtomTypePairSet;
            
            Chem::SubstructureSearch subSearch;
            Chem::ExtendedSSSR       esssr;
            Util::BitSet             aromBondMask;
            AtomTypePairSet          foundAtomPairs;
            Chem::Fragment           atomEnv;
        };
    } // namespace Descr
} // namespace CDPL
 
#endif // CDPL_DESCR_PUBCHEMFINGERPRINTGENERATOR_HPP