Chemical Data Processing Library C++ API - Version 1.1.1
DefaultPharmacophoreGenerator.hpp
Go to the documentation of this file.
1 /*
2  * DefaultPharmacophoreGenerator.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_DEFAULTPHARMACOPHOREGENERATOR_HPP
30 #define CDPL_PHARM_DEFAULTPHARMACOPHOREGENERATOR_HPP
31 
32 #include <vector>
33 
34 #include "CDPL/Pharm/APIPrefix.hpp"
36 
37 
38 namespace CDPL
39 {
40 
41  namespace Pharm
42  {
43 
48  {
49 
50  public:
55  {
56 
60  PI_NI_ON_CHARGED_GROUPS_ONLY = 0x1,
61 
66  STATIC_H_DONORS = 0x2,
67 
71  DEFAULT_CONFIG = 0
72  };
73 
77  DefaultPharmacophoreGenerator(int config = DEFAULT_CONFIG);
78 
86  DefaultPharmacophoreGenerator(const Chem::MolecularGraph& molgraph, Pharmacophore& pharm, int config = DEFAULT_CONFIG);
87 
88  void applyConfiguration(int config);
89 
90  private:
91  void init(int config);
92  };
93  } // namespace Pharm
94 } // namespace CDPL
95 
96 #endif // CDPL_PHARM_DEFAULTPHARMACOPHOREGENERATOR_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::DefaultPharmacophoreGenerator::DefaultPharmacophoreGenerator
DefaultPharmacophoreGenerator(int config=DEFAULT_CONFIG)
Constructs the DefaultPharmacophoreGenerator instance.
CDPL::Chem::MolecularGraph
MolecularGraph.
Definition: MolecularGraph.hpp:52
CDPL::Pharm::DefaultPharmacophoreGenerator::applyConfiguration
void applyConfiguration(int config)
PharmacophoreGenerator.hpp
Definition of the class CDPL::Pharm::PharmacophoreGenerator.
CDPL::Pharm::Pharmacophore
Pharmacophore.
Definition: Pharmacophore.hpp:48
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::Pharm::PharmacophoreGenerator
PharmacophoreGenerator.
Definition: PharmacophoreGenerator.hpp:49
CDPL::Pharm::DefaultPharmacophoreGenerator
DefaultPharmacophoreGenerator.
Definition: DefaultPharmacophoreGenerator.hpp:48
CDPL::Pharm::DefaultPharmacophoreGenerator::DefaultPharmacophoreGenerator
DefaultPharmacophoreGenerator(const Chem::MolecularGraph &molgraph, Pharmacophore &pharm, int config=DEFAULT_CONFIG)
Perceives all pharmacophore features of the molecular graph a\ molgraph and adds them to the pharmaco...
CDPL::Pharm::DefaultPharmacophoreGenerator::Configuration
Configuration
Flags controlling feature generation.
Definition: DefaultPharmacophoreGenerator.hpp:55