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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_CHEM_REACTIONCOMPONENTGROUPINGMATCHEXPRESSION_HPP
30 #define CDPL_CHEM_REACTIONCOMPONENTGROUPINGMATCHEXPRESSION_HPP
61 typedef std::shared_ptr<ReactionComponentGroupingMatchExpression>
SharedPointer;
104 typedef std::vector<const Fragment*> ComponentList;
107 mutable ComponentList compList;
108 mutable std::mutex mutex;
113 #endif // CDPL_CHEM_REACTIONCOMPONENTGROUPINGMATCHEXPRESSION_HPP
Definition of the preprocessor macro CDPL_CHEM_API.
bool operator()(const Reaction &query_rxn, const Reaction &target_rxn, const AtomBondMapping &mapping, const Base::Any &aux_data) const
Checks whether the provided query to target atom/bond mapping candidate statisfies the component-leve...
ReactionComponentGroupingMatchExpression(const FragmentList::SharedPointer &comp_grouping)
Constructs a ReactionComponentGroupingMatchExpression instance for the specified component-level grou...
#define CDPL_CHEM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
std::shared_ptr< FragmentList > SharedPointer
Definition: FragmentList.hpp:52
std::shared_ptr< ReactionComponentGroupingMatchExpression > SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated ReactionComponentGroupingMatchExp...
Definition: ReactionComponentGroupingMatchExpression.hpp:61
A safe, type checked container for arbitrary data of variable type.
Definition: Any.hpp:59
ReactionComponentGroupingMatchExpression.
Definition: ReactionComponentGroupingMatchExpression.hpp:54
bool requiresAtomBondMapping() const
Returns true to indicate that the expression requires a query to target atom/bond mapping candidate f...
A generic boolean expression interface for the implementation of query/target object equivalence test...
Definition: MatchExpression.hpp:75
ReactionComponentGroupingMatchExpression & operator=(const ReactionComponentGroupingMatchExpression &rhs)
Definition of the class CDPL::Chem::MatchExpression.
The namespace of the Chemical Data Processing Library.
Reaction.
Definition: Reaction.hpp:52
A data structure for the common storage of related atom to atom and bond to bond mappings.
Definition: AtomBondMapping.hpp:55
Definition of the class CDPL::Chem::FragmentList.
ReactionComponentGroupingMatchExpression(const ReactionComponentGroupingMatchExpression &rhs)