Chemical Data Processing Library C++ API - Version 1.1.1
Chem/MolecularGraphPropertyDefault.hpp
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1 /*
2  * MolecularGraphPropertyDefault.hpp
3  *
4  * This file is part of the Chemical Data Processing Toolkit
5  *
6  * Copyright (C) 2003 Thomas Seidel <thomas.seidel@univie.ac.at>
7  *
8  * This library is free software; you can redistribute it and/or
9  * modify it under the terms of the GNU Lesser General Public
10  * License as published by the Free Software Foundation; either
11  * version 2 of the License, or (at your option) any later version.
12  *
13  * This library is distributed in the hope that it will be useful,
14  * but WITHOUT ANY WARRANTY; without even the implied warranty of
15  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
16  * Lesser General Public License for more details.
17  *
18  * You should have received a copy of the GNU Lesser General Public License
19  * along with this library; see the file COPYING. If not, write to
20  * the Free Software Foundation, Inc., 59 Temple Place - Suite 330,
21  * Boston, MA 02111-1307, USA.
22  */
23 
29 #ifndef CDPL_CHEM_MOLECULARGRAPHPROPERTYDEFAULT_HPP
30 #define CDPL_CHEM_MOLECULARGRAPHPROPERTYDEFAULT_HPP
31 
32 #include <string>
33 #include <cstddef>
34 
35 #include "CDPL/Chem/APIPrefix.hpp"
37 
38 
39 namespace CDPL
40 {
41 
42  namespace Chem
43  {
44 
48  namespace MolecularGraphPropertyDefault
49  {
50 
51  extern CDPL_CHEM_API const std::string NAME;
52  extern CDPL_CHEM_API const std::string COMMENT;
53  extern CDPL_CHEM_API const double STOICHIOMETRIC_NUMBER;
55  extern CDPL_CHEM_API const unsigned int MDL_CTAB_VERSION;
56  extern CDPL_CHEM_API const std::string MDL_PROGRAM_NAME;
57  extern CDPL_CHEM_API const std::string MDL_USER_INITIALS;
58  extern CDPL_CHEM_API const std::size_t MDL_DIMENSIONALITY;
59  extern CDPL_CHEM_API const double MDL_ENERGY;
60  extern CDPL_CHEM_API const bool MDL_CHIRAL_FLAG;
61  extern CDPL_CHEM_API const long MDL_SCALING_FACTOR1;
62  extern CDPL_CHEM_API const double MDL_SCALING_FACTOR2;
63  extern CDPL_CHEM_API const unsigned int MOL2_MOLECULE_TYPE;
64  extern CDPL_CHEM_API const unsigned int MOL2_CHARGE_TYPE;
65  } // namespace MolecularGraphPropertyDefault
66  } // namespace Chem
67 } // namespace CDPL
68 
69 #endif // CDPL_CHEM_MOLECULARGRAPHPROPERTYDEFAULT_HPP
APIPrefix.hpp
Definition of the preprocessor macro CDPL_CHEM_API.
CDPL::Chem::MolecularGraphPropertyDefault::MOL2_MOLECULE_TYPE
CDPL_CHEM_API const unsigned int MOL2_MOLECULE_TYPE
CDPL::Chem::MolecularGraphPropertyDefault::COMMENT
CDPL_CHEM_API const std::string COMMENT
CDPL_CHEM_API
#define CDPL_CHEM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL::Chem::MolecularGraphPropertyDefault::MDL_ENERGY
CDPL_CHEM_API const double MDL_ENERGY
CDPL::Chem::MatchConstraintList::SharedPointer
std::shared_ptr< MatchConstraintList > SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated MatchConstraintList instances.
Definition: MatchConstraintList.hpp:197
CDPL::Chem::MolecularGraphPropertyDefault::MDL_CTAB_VERSION
CDPL_CHEM_API const unsigned int MDL_CTAB_VERSION
CDPL::Chem::MolecularGraphPropertyDefault::MDL_USER_INITIALS
CDPL_CHEM_API const std::string MDL_USER_INITIALS
CDPL::Chem::MolecularGraphPropertyDefault::MDL_CHIRAL_FLAG
CDPL_CHEM_API const bool MDL_CHIRAL_FLAG
CDPL::Chem::MolecularGraphPropertyDefault::MDL_SCALING_FACTOR1
CDPL_CHEM_API const long MDL_SCALING_FACTOR1
CDPL::Chem::MolecularGraphPropertyDefault::NAME
CDPL_CHEM_API const std::string NAME
CDPL::Chem::MolecularGraphPropertyDefault::STOICHIOMETRIC_NUMBER
CDPL_CHEM_API const double STOICHIOMETRIC_NUMBER
CDPL::Chem::MolecularGraphPropertyDefault::MATCH_CONSTRAINTS
CDPL_CHEM_API const MatchConstraintList::SharedPointer MATCH_CONSTRAINTS
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::Chem::MolecularGraphPropertyDefault::MDL_PROGRAM_NAME
CDPL_CHEM_API const std::string MDL_PROGRAM_NAME
CDPL::Chem::MolecularGraphPropertyDefault::MOL2_CHARGE_TYPE
CDPL_CHEM_API const unsigned int MOL2_CHARGE_TYPE
MatchConstraintList.hpp
Definition of the class CDPL::Chem::MatchConstraintList.
CDPL::Chem::MolecularGraphPropertyDefault::MDL_SCALING_FACTOR2
CDPL_CHEM_API const double MDL_SCALING_FACTOR2
CDPL::Chem::MolecularGraphPropertyDefault::MDL_DIMENSIONALITY
CDPL_CHEM_API const std::size_t MDL_DIMENSIONALITY