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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_CHEM_BEMISMURCKOANALYZER_HPP
30 #define CDPL_CHEM_BEMISMURCKOANALYZER_HPP
75 void splitFrameworks();
77 typedef std::vector<std::size_t> BondCountArray;
80 BondCountArray bondCounts;
91 #endif // CDPL_CHEM_BEMISMURCKOANALYZER_HPP
std::shared_ptr< BemisMurckoAnalyzer > SharedPointer
Definition: BemisMurckoAnalyzer.hpp:54
const FragmentList & getFrameworks() const
Definition of the preprocessor macro CDPL_CHEM_API.
void stripHydrogens(bool strip)
#define CDPL_CHEM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
const FragmentList & getLinkers() const
Fragment.
Definition: Fragment.hpp:52
MolecularGraph.
Definition: MolecularGraph.hpp:52
Implements the perception of molecular graph components.
Definition: ComponentSet.hpp:49
BemisMurckoAnalyzer.
Definition: BemisMurckoAnalyzer.hpp:51
void analyze(const MolecularGraph &molgraph)
bool hydrogensStripped() const
const FragmentList & getRingSystems() const
A data type for the storage of Chem::Fragment objects.
Definition: FragmentList.hpp:49
const FragmentList & getSideChains() const
The namespace of the Chemical Data Processing Library.
Definition of the class CDPL::Chem::ComponentSet.