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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_CHEM_ATOMCONFIGURATIONMATCHEXPRESSION_HPP
30 #define CDPL_CHEM_ATOMCONFIGURATIONMATCHEXPRESSION_HPP
58 typedef std::shared_ptr<AtomConfigurationMatchExpression>
SharedPointer;
105 const Atom* queryAtom;
106 bool queryDescrValid;
107 unsigned int configFlags;
114 #endif // CDPL_CHEM_ATOMCONFIGURATIONMATCHEXPRESSION_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.
Atom.
Definition: Atom.hpp:52
bool operator()(const Atom &query_atom, const MolecularGraph &query_molgraph, const Atom &target_atom, const MolecularGraph &target_molgraph, const AtomBondMapping &mapping, const Base::Any &aux_data) const
Checks whether the stereo configuration of target_atom satisfies (or does not satisfy) the configurat...
std::shared_ptr< AtomConfigurationMatchExpression > SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated AtomConfigurationMatchExpression ...
Definition: AtomConfigurationMatchExpression.hpp:58
MolecularGraph.
Definition: MolecularGraph.hpp:52
A safe, type checked container for arbitrary data of variable type.
Definition: Any.hpp:59
A generic boolean expression interface for the implementation of query/target object equivalence test...
Definition: MatchExpression.hpp:75
AtomConfigurationMatchExpression(const StereoDescriptor &query_stereo_descr, const Atom &query_atom, bool not_match, bool allow_part_maps)
Constructs an AtomConfigurationMatchExpression instance for the specified matching mode and stereo co...
Definition of the class CDPL::Chem::MatchExpression.
The namespace of the Chemical Data Processing Library.
bool requiresAtomBondMapping() const
Returns true to indicate that the expression requires a query to target atom/bond mapping candidate f...
A data structure for the storage and retrieval of stereochemical information about atoms and bonds.
Definition: StereoDescriptor.hpp:102
Definition of the type CDPL::Chem::StereoDescriptor.
A data structure for the common storage of related atom to atom and bond to bond mappings.
Definition: AtomBondMapping.hpp:55
AtomConfigurationMatchExpression.
Definition: AtomConfigurationMatchExpression.hpp:52