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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_CHEM_CYCLICSUBSTRUCTURE_HPP
30 #define CDPL_CHEM_CYCLICSUBSTRUCTURE_HPP
82 typedef std::vector<const Atom*> AtomStack;
83 typedef std::vector<const Bond*> BondStack;
87 void findRingAtomsAndBonds();
88 void findRingAtomsAndBonds(
const Atom* atom);
99 #endif // CDPL_CHEM_CYCLICSUBSTRUCTURE_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
Atom.
Definition: Atom.hpp:52
Fragment.
Definition: Fragment.hpp:52
void perceive(const MolecularGraph &molgraph)
Replaces the currently stored atoms and bonds by the set of ring atoms and bonds of the molecular gra...
Implements the perception of ring atoms and bonds in a molecular graph.
Definition: CyclicSubstructure.hpp:50
MolecularGraph.
Definition: MolecularGraph.hpp:52
Definition of the type CDPL::Util::BitSet.
Definition of the class CDPL::Chem::Fragment.
std::shared_ptr< CyclicSubstructure > SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated CyclicSubstructure instances.
Definition: CyclicSubstructure.hpp:56
The namespace of the Chemical Data Processing Library.
CyclicSubstructure(const MolecularGraph &molgraph)
Construct a CyclicSubstructure instance that consists of the ring atoms and bonds of the molecular gr...
CyclicSubstructure()
Constructs an empty CyclicSubstructure instance.
Definition: CyclicSubstructure.hpp:61