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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_CHEM_COMPONENTSET_HPP
30 #define CDPL_CHEM_COMPONENTSET_HPP
77 const char* getClassName()
const
79 return "ComponentSet";
88 #endif // CDPL_CHEM_COMPONENTSET_HPP
ComponentSet(const MolecularGraph &molgraph)
Constructs a ComponentSet instance that contains the componenents of the molecular graph molgraph.
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.
ComponentSet()
Constructs an empty ComponentSet instance.
Definition: ComponentSet.hpp:60
boost::dynamic_bitset BitSet
A dynamic bitset class.
Definition: BitSet.hpp:46
Atom.
Definition: Atom.hpp:52
Fragment.
Definition: Fragment.hpp:52
MolecularGraph.
Definition: MolecularGraph.hpp:52
Implements the perception of molecular graph components.
Definition: ComponentSet.hpp:49
Definition of the type CDPL::Util::BitSet.
std::shared_ptr< ComponentSet > SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated ComponentSet instances.
Definition: ComponentSet.hpp:55
A data type for the storage of Chem::Fragment objects.
Definition: FragmentList.hpp:49
void perceive(const MolecularGraph &molgraph)
Replaces the current set of components by the components of the molecular graph molgraph.
The namespace of the Chemical Data Processing Library.
Definition of the class CDPL::Chem::FragmentList.