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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_PHARM_PSDSCREENINGDBACCESSOR_HPP
30 #define CDPL_PHARM_PSDSCREENINGDBACCESSOR_HPP
44 class PSDScreeningDBAccessorImpl;
69 void open(
const std::string& name);
96 typedef std::unique_ptr<PSDScreeningDBAccessorImpl> ImplementationPointer;
102 ImplementationPointer impl;
107 #endif // CDPL_PHARM_PSDSCREENINGDBACCESSOR_HPP
Definition of the preprocessor macro CDPL_PHARM_API.
~PSDScreeningDBAccessor()
Destructor.
#define CDPL_PHARM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
std::size_t getMoleculeIndex(std::size_t pharm_idx) const
A data type for the storage of feature type histograms of pharmacophores.
Definition: FeatureTypeHistogram.hpp:50
std::size_t getNumPharmacophores() const
std::size_t getNumPharmacophores(std::size_t mol_idx) const
void open(const std::string &name)
std::size_t getConformationIndex(std::size_t pharm_idx) const
void getPharmacophore(std::size_t pharm_idx, Pharmacophore &pharm, bool overwrite=true) const
PSDScreeningDBAccessor(const std::string &name)
Constructs a ScreeningDBAccessor instance that will read data from the database-file specified by nam...
const std::string & getDatabaseName() const
Molecule.
Definition: Molecule.hpp:49
A class for accessing pharmacophore screening databases in the built-in optimized format.
Definition: PSDScreeningDBAccessor.hpp:50
const FeatureTypeHistogram & getFeatureCounts(std::size_t mol_idx, std::size_t mol_conf_idx) const
void getMolecule(std::size_t mol_idx, Chem::Molecule &mol, bool overwrite=true) const
Pharmacophore.
Definition: Pharmacophore.hpp:48
const FeatureTypeHistogram & getFeatureCounts(std::size_t pharm_idx) const
The namespace of the Chemical Data Processing Library.
std::shared_ptr< PSDScreeningDBAccessor > SharedPointer
Definition: PSDScreeningDBAccessor.hpp:53
Definition of the class CDPL::Pharm::ScreeningDBAccessor.
void getPharmacophore(std::size_t mol_idx, std::size_t mol_conf_idx, Pharmacophore &pharm, bool overwrite=true) const
std::size_t getNumMolecules() const
A class for accessing the data stored in pharmacophore screening databases.
Definition: ScreeningDBAccessor.hpp:58