29 #ifndef CDPL_CHEM_REACTIONPROPERTY_HPP
30 #define CDPL_CHEM_REACTIONPROPERTY_HPP
50 namespace ReactionProperty
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 stored in the MDL Rxn-File header.
CDPL_CHEM_API const Base::LookupKey REACTION_DATA
Specifies the reaction data block associated with the reaction (typically read from/written to the da...
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 (or title) of the reaction.
CDPL_CHEM_API const Base::LookupKey COMPONENT_GROUPS
Specifies the per-component groupings of the reaction's reactants and products for substructure searc...
CDPL_CHEM_API const Base::LookupKey MATCH_CONSTRAINTS
Specifies the substructure match constraints associated with the reaction.
CDPL_CHEM_API const Base::LookupKey TIMESTAMP
Specifies a creation/modification timestamp associated with the reaction.
CDPL_CHEM_API const Base::LookupKey ATOM_MAPPING
Specifies the atom-atom mapping between the reactant and product molecules of the reaction.
CDPL_CHEM_API const Base::LookupKey COMMENT
Specifies a free-text comment associated with the reaction.
CDPL_CHEM_API const Base::LookupKey MATCH_EXPRESSION
Specifies the match expression associated with the reaction.
CDPL_CHEM_API const Base::LookupKey MDL_MOLECULE_RECORD
Specifies the embedded MDL molecule record associated with the reaction.
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 stored in the MDL Rxn-File header.
CDPL_CHEM_API const Base::LookupKey MDL_RXN_FILE_VERSION
Specifies the MDL Rxn-File version (see namespace Chem::MDLDataFormatVersion).
The namespace of the Chemical Data Processing Library.