Chemical Data Processing Library C++ API - Version 1.1.1
PSDScreeningDBCreator.hpp
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1 /*
2  * PSDScreeningDBCreator.hpp
3  *
4  * This file is part of the Chemical Data Processing Toolkit
5  *
6  * Copyright (C) 2003 Thomas Seidel <thomas.seidel@univie.ac.at>
7  *
8  * This library is free software; you can redistribute it and/or
9  * modify it under the terms of the GNU Lesser General Public
10  * License as published by the Free Software Foundation; either
11  * version 2 of the License, or (at your option) any later version.
12  *
13  * This library is distributed in the hope that it will be useful,
14  * but WITHOUT ANY WARRANTY; without even the implied warranty of
15  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
16  * Lesser General Public License for more details.
17  *
18  * You should have received a copy of the GNU Lesser General Public License
19  * along with this library; see the file COPYING. If not, write to
20  * the Free Software Foundation, Inc., 59 Temple Place - Suite 330,
21  * Boston, MA 02111-1307, USA.
22  */
23 
29 #ifndef CDPL_PHARM_PSDSCREENINGDBCREATOR_HPP
30 #define CDPL_PHARM_PSDSCREENINGDBCREATOR_HPP
31 
32 #include <memory>
33 
34 #include "CDPL/Pharm/APIPrefix.hpp"
36 
37 
38 namespace CDPL
39 {
40 
41  namespace Pharm
42  {
43 
44  class PSDScreeningDBCreatorImpl;
45 
50  {
51 
52  public:
53  typedef std::shared_ptr<PSDScreeningDBCreator> SharedPointer;
54 
56 
65  PSDScreeningDBCreator(const std::string& name, Mode mode = CREATE, bool allow_dup_entries = true);
66 
71 
72  void open(const std::string& name, Mode mode = CREATE, bool allow_dup_entries = true);
73 
74  void close();
75 
76  Mode getMode() const;
77 
78  bool allowDuplicateEntries() const;
79 
80  bool process(const Chem::MolecularGraph& molgraph);
81 
82  bool merge(const ScreeningDBAccessor& db_acc, const ProgressCallbackFunction& func);
83 
84  const std::string& getDatabaseName() const;
85 
86  std::size_t getNumProcessed() const;
87 
88  std::size_t getNumRejected() const;
89 
90  std::size_t getNumDeleted() const;
91 
92  std::size_t getNumInserted() const;
93 
94  private:
95  typedef std::unique_ptr<PSDScreeningDBCreatorImpl> ImplementationPointer;
96 
98 
100 
101  ImplementationPointer impl;
102  };
103  } // namespace Pharm
104 } // namespace CDPL
105 
106 #endif // CDPL_PHARM_PSDSCREENINGDBCREATOR_HPP
APIPrefix.hpp
Definition of the preprocessor macro CDPL_PHARM_API.
CDPL_PHARM_API
#define CDPL_PHARM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL::Pharm::PSDScreeningDBCreator::close
void close()
CDPL::Pharm::PSDScreeningDBCreator::getNumInserted
std::size_t getNumInserted() const
CDPL::Pharm::PSDScreeningDBCreator
A class for the creation of optimized pharmacophore screening databases.
Definition: PSDScreeningDBCreator.hpp:50
CDPL::Pharm::ScreeningDBCreator::Mode
Mode
Definition: ScreeningDBCreator.hpp:66
CDPL::Pharm::PSDScreeningDBCreator::allowDuplicateEntries
bool allowDuplicateEntries() const
CDPL::Pharm::ScreeningDBCreator::ProgressCallbackFunction
std::function< bool(double)> ProgressCallbackFunction
Definition: ScreeningDBCreator.hpp:63
CDPL::Pharm::PSDScreeningDBCreator::SharedPointer
std::shared_ptr< PSDScreeningDBCreator > SharedPointer
Definition: PSDScreeningDBCreator.hpp:53
CDPL::Pharm::PSDScreeningDBCreator::getDatabaseName
const std::string & getDatabaseName() const
CDPL::Pharm::PSDScreeningDBCreator::open
void open(const std::string &name, Mode mode=CREATE, bool allow_dup_entries=true)
ScreeningDBCreator.hpp
Definition of the class CDPL::Pharm::ScreeningDBCreator.
CDPL::Chem::MolecularGraph
MolecularGraph.
Definition: MolecularGraph.hpp:52
CDPL::Pharm::PSDScreeningDBCreator::getNumRejected
std::size_t getNumRejected() const
CDPL::Pharm::PSDScreeningDBCreator::getNumDeleted
std::size_t getNumDeleted() const
CDPL::Pharm::PSDScreeningDBCreator::PSDScreeningDBCreator
PSDScreeningDBCreator()
CDPL::Pharm::PSDScreeningDBCreator::~PSDScreeningDBCreator
~PSDScreeningDBCreator()
Destructor.
CDPL::Pharm::PSDScreeningDBCreator::process
bool process(const Chem::MolecularGraph &molgraph)
CDPL::Pharm::ScreeningDBCreator
A class for the creation of optimized pharmacophore screening databases.
Definition: ScreeningDBCreator.hpp:58
CDPL::Pharm::PSDScreeningDBCreator::getMode
Mode getMode() const
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::Pharm::PSDScreeningDBCreator::getNumProcessed
std::size_t getNumProcessed() const
CDPL::Pharm::PSDScreeningDBCreator::merge
bool merge(const ScreeningDBAccessor &db_acc, const ProgressCallbackFunction &func)
CDPL::Pharm::PSDScreeningDBCreator::PSDScreeningDBCreator
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...
CDPL::Pharm::ScreeningDBAccessor
A class for accessing the data stored in pharmacophore screening databases.
Definition: ScreeningDBAccessor.hpp:58