|
Chemical Data Processing Library C++ API - Version 1.1.1
|
Go to the documentation of this file.
29 #ifndef CDPL_PHARM_PSDSCREENINGDBCREATOR_HPP
30 #define CDPL_PHARM_PSDSCREENINGDBCREATOR_HPP
44 class PSDScreeningDBCreatorImpl;
72 void open(
const std::string& name,
Mode mode = CREATE,
bool allow_dup_entries =
true);
95 typedef std::unique_ptr<PSDScreeningDBCreatorImpl> ImplementationPointer;
101 ImplementationPointer impl;
106 #endif // CDPL_PHARM_PSDSCREENINGDBCREATOR_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.
std::size_t getNumInserted() const
A class for the creation of optimized pharmacophore screening databases.
Definition: PSDScreeningDBCreator.hpp:50
Mode
Definition: ScreeningDBCreator.hpp:66
bool allowDuplicateEntries() const
std::function< bool(double)> ProgressCallbackFunction
Definition: ScreeningDBCreator.hpp:63
std::shared_ptr< PSDScreeningDBCreator > SharedPointer
Definition: PSDScreeningDBCreator.hpp:53
const std::string & getDatabaseName() const
void open(const std::string &name, Mode mode=CREATE, bool allow_dup_entries=true)
Definition of the class CDPL::Pharm::ScreeningDBCreator.
MolecularGraph.
Definition: MolecularGraph.hpp:52
std::size_t getNumRejected() const
std::size_t getNumDeleted() const
~PSDScreeningDBCreator()
Destructor.
bool process(const Chem::MolecularGraph &molgraph)
A class for the creation of optimized pharmacophore screening databases.
Definition: ScreeningDBCreator.hpp:58
The namespace of the Chemical Data Processing Library.
std::size_t getNumProcessed() const
bool merge(const ScreeningDBAccessor &db_acc, const ProgressCallbackFunction &func)
PSDScreeningDBCreator(const std::string &name, Mode mode=CREATE, bool allow_dup_entries=true)
Constructs a PSDScreeningDBCreator instance that will write data to the database-file specified by na...
A class for accessing the data stored in pharmacophore screening databases.
Definition: ScreeningDBAccessor.hpp:58