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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_PHARM_SCREENINGDBACCESSOR_HPP
30 #define CDPL_PHARM_SCREENINGDBACCESSOR_HPP
52 class FeatureTypeHistogram;
68 virtual void open(
const std::string& name) = 0;
103 #endif // CDPL_PHARM_SCREENINGDBACCESSOR_HPP
Definition of the preprocessor macro CDPL_PHARM_API.
#define CDPL_PHARM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
virtual void getMolecule(std::size_t mol_idx, Chem::Molecule &mol, bool overwrite=true) const =0
virtual std::size_t getNumPharmacophores() const =0
virtual ~ScreeningDBAccessor()
Virtual destructor.
Definition: ScreeningDBAccessor.hpp:66
A data type for the storage of feature type histograms of pharmacophores.
Definition: FeatureTypeHistogram.hpp:50
virtual const FeatureTypeHistogram & getFeatureCounts(std::size_t mol_idx, std::size_t mol_conf_idx) const =0
ScreeningDBAccessor & operator=(const ScreeningDBAccessor &)
Definition: ScreeningDBAccessor.hpp:95
virtual void getPharmacophore(std::size_t mol_idx, std::size_t mol_conf_idx, Pharmacophore &pharm, bool overwrite=true) const =0
virtual const FeatureTypeHistogram & getFeatureCounts(std::size_t pharm_idx) const =0
virtual std::size_t getMoleculeIndex(std::size_t pharm_idx) const =0
Molecule.
Definition: Molecule.hpp:49
virtual void getPharmacophore(std::size_t pharm_idx, Pharmacophore &pharm, bool overwrite=true) const =0
Pharmacophore.
Definition: Pharmacophore.hpp:48
virtual const std::string & getDatabaseName() const =0
The namespace of the Chemical Data Processing Library.
std::shared_ptr< ScreeningDBAccessor > SharedPointer
Definition: ScreeningDBAccessor.hpp:61
virtual void open(const std::string &name)=0
virtual std::size_t getNumMolecules() const =0
A class for accessing the data stored in pharmacophore screening databases.
Definition: ScreeningDBAccessor.hpp:58
virtual std::size_t getConformationIndex(std::size_t pharm_idx) const =0
virtual std::size_t getNumPharmacophores(std::size_t mol_idx) const =0