Chem/MolecularGraphProperty.hpp

Go to the documentation of this file.

/* 
 * MolecularGraphProperty.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_MOLECULARGRAPHPROPERTY_HPP
#define CDPL_CHEM_MOLECULARGRAPHPROPERTY_HPP
 
#include "CDPL/Chem/APIPrefix.hpp"
 
 
namespace CDPL
{
 
    namespace Base
    {
 
        class LookupKey;
    }
 
    namespace Chem
    {
 
        namespace MolecularGraphProperty
        {
 
            extern CDPL_CHEM_API const Base::LookupKey NAME;
            extern CDPL_CHEM_API const Base::LookupKey COMMENT;
            extern CDPL_CHEM_API const Base::LookupKey TIMESTAMP;
 
            extern CDPL_CHEM_API const Base::LookupKey COMPONENTS;
            extern CDPL_CHEM_API const Base::LookupKey RINGS;
            extern CDPL_CHEM_API const Base::LookupKey SSSR;
            extern CDPL_CHEM_API const Base::LookupKey CYCLIC_SUBSTRUCTURE;
            extern CDPL_CHEM_API const Base::LookupKey AROMATIC_SUBSTRUCTURE;
            extern CDPL_CHEM_API const Base::LookupKey PI_ELECTRON_SYSTEMS;
 
            extern CDPL_CHEM_API const Base::LookupKey MATCH_CONSTRAINTS;
            extern CDPL_CHEM_API const Base::LookupKey MATCH_EXPRESSION;
            extern CDPL_CHEM_API const Base::LookupKey COMPONENT_GROUPS;
 
            extern CDPL_CHEM_API const Base::LookupKey TOPOLOGICAL_DISTANCE_MATRIX;
            extern CDPL_CHEM_API const Base::LookupKey GEOMETRICAL_DISTANCE_MATRIX;
 
            extern CDPL_CHEM_API const Base::LookupKey STOICHIOMETRIC_NUMBER;
 
            extern CDPL_CHEM_API const Base::LookupKey CONFORMATION_INDEX;
            extern CDPL_CHEM_API const Base::LookupKey CONFORMER_ENERGIES;
 
            extern CDPL_CHEM_API const Base::LookupKey STRUCTURE_DATA;
 
            extern CDPL_CHEM_API const Base::LookupKey HASH_CODE;
 
            extern CDPL_CHEM_API const Base::LookupKey MDL_USER_INITIALS;
            extern CDPL_CHEM_API const Base::LookupKey MDL_PROGRAM_NAME;
            extern CDPL_CHEM_API const Base::LookupKey MDL_REGISTRY_NUMBER;
            extern CDPL_CHEM_API const Base::LookupKey MDL_CTAB_VERSION;
            extern CDPL_CHEM_API const Base::LookupKey MDL_DIMENSIONALITY;
            extern CDPL_CHEM_API const Base::LookupKey MDL_SCALING_FACTOR1;
            extern CDPL_CHEM_API const Base::LookupKey MDL_SCALING_FACTOR2;
            extern CDPL_CHEM_API const Base::LookupKey MDL_ENERGY;
            extern CDPL_CHEM_API const Base::LookupKey MDL_CHIRAL_FLAG;
 
            extern CDPL_CHEM_API const Base::LookupKey MOL2_CHARGE_TYPE;
            extern CDPL_CHEM_API const Base::LookupKey MOL2_MOLECULE_TYPE;
        } // namespace MolecularGraphProperty
    } // namespace Chem
} // namespace CDPL
 
#endif // CDPL_CHEM_MOLECULARGRAPHPROPERTY_HPP