Chemical Data Processing Library C++ API - Version 1.1.1
Chem/AtomPropertyDefault.hpp
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1 /*
2  * AtomPropertyDefault.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_ATOMPROPERTYDEFAULT_HPP
30 #define CDPL_CHEM_ATOMPROPERTYDEFAULT_HPP
31 
32 #include <string>
33 #include <cstddef>
34 
35 #include "CDPL/Chem/APIPrefix.hpp"
38 
39 
40 namespace CDPL
41 {
42 
43  namespace Chem
44  {
45 
49  namespace AtomPropertyDefault
50  {
51 
52  extern CDPL_CHEM_API const std::string SYMBOL;
53  extern CDPL_CHEM_API const std::string NAME;
54  extern CDPL_CHEM_API const long FORMAL_CHARGE;
55  extern CDPL_CHEM_API const std::size_t ISOTOPE;
56  extern CDPL_CHEM_API const std::size_t UNPAIRED_ELECTRON_COUNT;
57  extern CDPL_CHEM_API const unsigned int TYPE;
58  extern CDPL_CHEM_API const unsigned int RADICAL_TYPE;
59  extern CDPL_CHEM_API const unsigned int SYBYL_TYPE;
60  extern CDPL_CHEM_API const unsigned int REACTION_CENTER_STATUS;
62  extern CDPL_CHEM_API const std::size_t COMPONENT_GROUP_ID;
63  extern CDPL_CHEM_API const std::size_t ATOM_MAPPING_ID;
65  extern CDPL_CHEM_API const double MOL2_CHARGE;
66  extern CDPL_CHEM_API const std::string MOL2_NAME;
67  extern CDPL_CHEM_API const bool MDL_DB_STEREO_CARE_FLAG;
68  } // namespace AtomPropertyDefault
69  } // namespace Chem
70 } // namespace CDPL
71 
72 #endif // CDPL_CHEM_ATOMPROPERTYDEFAULT_HPP
CDPL::Chem::AtomPropertyDefault::RADICAL_TYPE
CDPL_CHEM_API const unsigned int RADICAL_TYPE
APIPrefix.hpp
Definition of the preprocessor macro CDPL_CHEM_API.
CDPL::Chem::AtomPropertyDefault::ATOM_MAPPING_ID
CDPL_CHEM_API const std::size_t ATOM_MAPPING_ID
CDPL_CHEM_API
#define CDPL_CHEM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
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::AtomPropertyDefault::UNPAIRED_ELECTRON_COUNT
CDPL_CHEM_API const std::size_t UNPAIRED_ELECTRON_COUNT
CDPL::Chem::AtomPropertyDefault::FORMAL_CHARGE
CDPL_CHEM_API const long FORMAL_CHARGE
CDPL::Chem::AtomPropertyDefault::MOL2_NAME
CDPL_CHEM_API const std::string MOL2_NAME
CDPL::Chem::AtomPropertyDefault::ISOTOPE
CDPL_CHEM_API const std::size_t ISOTOPE
CDPL::Chem::AtomPropertyDefault::SYMBOL
CDPL_CHEM_API const std::string SYMBOL
CDPL::Chem::AtomPropertyDefault::NAME
CDPL_CHEM_API const std::string NAME
CDPL::Chem::AtomPropertyDefault::MATCH_CONSTRAINTS
CDPL_CHEM_API const MatchConstraintList::SharedPointer MATCH_CONSTRAINTS
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::Chem::StereoDescriptor
A data structure for the storage and retrieval of stereochemical information about atoms and bonds.
Definition: StereoDescriptor.hpp:102
StereoDescriptor.hpp
Definition of the type CDPL::Chem::StereoDescriptor.
CDPL::Chem::AtomPropertyDefault::TYPE
CDPL_CHEM_API const unsigned int TYPE
CDPL::Chem::AtomPropertyDefault::REACTION_CENTER_STATUS
CDPL_CHEM_API const unsigned int REACTION_CENTER_STATUS
CDPL::Chem::AtomPropertyDefault::MDL_DB_STEREO_CARE_FLAG
CDPL_CHEM_API const bool MDL_DB_STEREO_CARE_FLAG
MatchConstraintList.hpp
Definition of the class CDPL::Chem::MatchConstraintList.
CDPL::Chem::AtomPropertyDefault::COMPONENT_GROUP_ID
CDPL_CHEM_API const std::size_t COMPONENT_GROUP_ID
CDPL::Chem::AtomPropertyDefault::SYBYL_TYPE
CDPL_CHEM_API const unsigned int SYBYL_TYPE
CDPL::Chem::AtomPropertyDefault::MOL2_CHARGE
CDPL_CHEM_API const double MOL2_CHARGE
CDPL::Chem::AtomPropertyDefault::STEREO_DESCRIPTOR
CDPL_CHEM_API const StereoDescriptor STEREO_DESCRIPTOR