Chemical Data Processing Library C++ API - Version 1.4.0
Chem/ReactionProperty.hpp
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1 /*
2  * ReactionProperty.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_REACTIONPROPERTY_HPP
30 #define CDPL_CHEM_REACTIONPROPERTY_HPP
31 
32 #include "CDPL/Chem/APIPrefix.hpp"
33 
34 
35 namespace CDPL
36 {
37 
38  namespace Base
39  {
40 
41  class LookupKey;
42  }
43 
44  namespace Chem
45  {
46 
50  namespace ReactionProperty
51  {
52 
58  extern CDPL_CHEM_API const Base::LookupKey NAME;
59 
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162  } // namespace ReactionProperty
163  } // namespace Chem
164 } // namespace CDPL
165 
166 #endif // CDPL_CHEM_REACTIONPROPERTY_HPP
Definition of the preprocessor macro CDPL_CHEM_API.
#define CDPL_CHEM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
Unique lookup key for control-parameter and property values.
Definition: LookupKey.hpp:54
CDPL_CHEM_API const Base::LookupKey MDL_PROGRAM_NAME
Specifies the program name field read from the MDL rxn file.
CDPL_CHEM_API const Base::LookupKey REACTION_DATA
Specifies the (key, value) data block associated with the reaction (typically read from the data sect...
CDPL_CHEM_API const Base::LookupKey MDL_REGISTRY_NUMBER
Specifies the MDL registry number of the reaction.
CDPL_CHEM_API const Base::LookupKey MDL_INTERNAL_REGISTRY_NUMBER
Specifies the MDL internal registry number string of the reaction.
CDPL_CHEM_API const Base::LookupKey NAME
Specifies the name of the reaction.
CDPL_CHEM_API const Base::LookupKey COMPONENT_GROUPS
Specifies the per-component groupings of the reaction's reactants and products.
CDPL_CHEM_API const Base::LookupKey MATCH_CONSTRAINTS
Specifies the matching constraints of the reaction.
CDPL_CHEM_API const Base::LookupKey TIMESTAMP
Specifies the timestamp of the reaction (typically the deposition or creation time).
CDPL_CHEM_API const Base::LookupKey ATOM_MAPPING
Specifies the atom-to-atom mapping between the reactant and product molecules.
CDPL_CHEM_API const Base::LookupKey COMMENT
Specifies a comment associated with the reaction.
CDPL_CHEM_API const Base::LookupKey MATCH_EXPRESSION
Specifies the match expression used for matching the reaction against query reactions.
CDPL_CHEM_API const Base::LookupKey MDL_MOLECULE_RECORD
Specifies the embedded MDL molecule record associated with the reaction (the molecule following the r...
CDPL_CHEM_API const Base::LookupKey MDL_EXTERNAL_REGISTRY_NUMBER
Specifies the MDL external registry number string of the reaction.
CDPL_CHEM_API const Base::LookupKey MDL_USER_INITIALS
Specifies the user initials field read from the MDL rxn file.
CDPL_CHEM_API const Base::LookupKey MDL_RXN_FILE_VERSION
Specifies the version of the MDL rxn file the reaction was read from.
The namespace of the Chemical Data Processing Library.