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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_CHEM_AROMATICRINGSET_HPP
30 #define CDPL_CHEM_AROMATICRINGSET_HPP
84 void findAromaticRings();
88 const char* getClassName()
const
90 return "AromaticRingSet";
99 #endif // CDPL_CHEM_AROMATICRINGSET_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.
boost::dynamic_bitset BitSet
A dynamic bitset class.
Definition: BitSet.hpp:46
AromaticRingSet()
Constructs an empty AromaticRingSet instance.
Definition: AromaticRingSet.hpp:62
std::shared_ptr< AromaticRingSet > SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated AromaticRingSet instances.
Definition: AromaticRingSet.hpp:57
MolecularGraph.
Definition: MolecularGraph.hpp:52
Definition of the type CDPL::Util::BitSet.
AromaticRingSet(const MolecularGraph &molgraph)
Construct a AromaticRingSet instance that contains all aromatic rings of the molecular graph molgraph...
void perceive(const MolecularGraph &molgraph)
Replaces the current set of rings by the aromatic rings of the molecular graph molgraph.
std::shared_ptr< Fragment > SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated Fragment instances.
Definition: Fragment.hpp:61
A data type for the storage of Chem::Fragment objects.
Definition: FragmentList.hpp:49
CDPL_CHEM_API bool isAromatic(const Fragment &ring, const MolecularGraph &molgraph, const Util::BitSet &arom_bond_mask)
The namespace of the Chemical Data Processing Library.
Implements the perception of aromatic rings in a molecular graph.
Definition: AromaticRingSet.hpp:51
Definition of the class CDPL::Chem::FragmentList.