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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_FORCEFIELD_AROMATICSSSRSUBSET_HPP
30 #define CDPL_FORCEFIELD_AROMATICSSSRSUBSET_HPP
101 const char* getClassName()
const
103 return "MMFF94AromaticSSSRSubset";
106 typedef std::vector<Chem::Fragment::SharedPointer> RingList;
109 RingList candidateRings;
115 #endif // CDPL_FORCEFIELD_AROMATICSSSRSUBSET_HPP
Definition of the preprocessor macro CDPL_FORCEFIELD_API.
MMFF94AromaticSSSRSubset()
Constructs an empty MMFF94AromaticSSSRSubset instance.
Definition: MMFF94AromaticSSSRSubset.hpp:69
Implements the extraction of all rings in the SSSR of a molecular graph that are aromatic according t...
Definition: MMFF94AromaticSSSRSubset.hpp:58
boost::dynamic_bitset BitSet
A dynamic bitset class.
Definition: BitSet.hpp:46
Fragment.
Definition: Fragment.hpp:52
MolecularGraph.
Definition: MolecularGraph.hpp:52
Definition of the type CDPL::Util::BitSet.
std::shared_ptr< MMFF94AromaticSSSRSubset > SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated MMFF94AromaticSSSRSubset instance...
Definition: MMFF94AromaticSSSRSubset.hpp:64
void extract(const Chem::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::Fragment.
A data type for the storage of Chem::Fragment objects.
Definition: FragmentList.hpp:49
The namespace of the Chemical Data Processing Library.
#define CDPL_FORCEFIELD_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
Definition of the class CDPL::Chem::FragmentList.
MMFF94AromaticSSSRSubset(const Chem::MolecularGraph &molgraph)
Construct a MMFF94AromaticSSSRSubset instance that contains all aromatic rings of the SSSR of the mol...
void extract(const Chem::MolecularGraph &molgraph, const Chem::FragmentList &sssr)
Replaces the current set of rings by the aromatic rings in the SSSR of the molecular graph molgraph.