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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_CHEM_AROMATICSSSRSUBSET_HPP
30 #define CDPL_CHEM_AROMATICSSSRSUBSET_HPP
83 void findAromaticRings();
85 const char* getClassName()
const
87 return "AromaticSSSRSubset";
96 #endif // CDPL_CHEM_AROMATICSSSRSUBSET_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
MolecularGraph.
Definition: MolecularGraph.hpp:52
Definition of the type CDPL::Util::BitSet.
AromaticSSSRSubset()
Constructs an empty AromaticSSSRSubset instance.
Definition: AromaticSSSRSubset.hpp:62
A data type for the storage of Chem::Fragment objects.
Definition: FragmentList.hpp:49
AromaticSSSRSubset(const MolecularGraph &molgraph)
Construct a AromaticSSSRSubset instance that contains all aromatic rings of the SSSR of the molecular...
The namespace of the Chemical Data Processing Library.
void extract(const MolecularGraph &molgraph)
Replaces the current set of rings by the aromatic rings in the SSSR of the molecular graph molgraph.
Definition of the class CDPL::Chem::FragmentList.
std::shared_ptr< AromaticSSSRSubset > SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated AromaticSSSRSubset instances.
Definition: AromaticSSSRSubset.hpp:57
Implements the extraction of the aromatic rings in the SSSR of a molecular graph.
Definition: AromaticSSSRSubset.hpp:51