Chemical Data Processing Library C++ API - Version 1.1.1
TautomerizationRule.hpp
Go to the documentation of this file.
1 /*
2  * TautomerizationRule.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_CHEM_TAUTOMERIZATIONRULE_HPP
30 #define CDPL_CHEM_TAUTOMERIZATIONRULE_HPP
31 
32 #include <memory>
33 
34 #include "CDPL/Chem/APIPrefix.hpp"
35 
36 
37 namespace CDPL
38 {
39 
40  namespace Chem
41  {
42 
43  class MolecularGraph;
44  class Molecule;
45 
50  {
51 
52  public:
53  typedef std::shared_ptr<TautomerizationRule> SharedPointer;
54 
55  virtual ~TautomerizationRule() {}
56 
57  virtual bool setup(MolecularGraph& parent_molgraph) = 0;
58 
59  virtual unsigned int getID() const = 0;
60 
66  virtual bool generate(Molecule& tautomer) = 0;
67 
68  virtual SharedPointer clone() const = 0;
69  };
70  } // namespace Chem
71 } // namespace CDPL
72 
73 #endif // CDPL_CHEM_TAUTOMERIZATIONRULE_HPP
CDPL::Chem::TautomerizationRule::SharedPointer
std::shared_ptr< TautomerizationRule > SharedPointer
Definition: TautomerizationRule.hpp:53
APIPrefix.hpp
Definition of the preprocessor macro CDPL_CHEM_API.
CDPL::Chem::TautomerizationRule::setup
virtual bool setup(MolecularGraph &parent_molgraph)=0
CDPL::Chem::TautomerizationRule::getID
virtual unsigned int getID() const =0
CDPL_CHEM_API
#define CDPL_CHEM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL::Chem::TautomerizationRule::~TautomerizationRule
virtual ~TautomerizationRule()
Definition: TautomerizationRule.hpp:55
CDPL::Chem::MolecularGraph
MolecularGraph.
Definition: MolecularGraph.hpp:52
CDPL::Chem::TautomerizationRule::clone
virtual SharedPointer clone() const =0
CDPL::Chem::TautomerizationRule::generate
virtual bool generate(Molecule &tautomer)=0
Generates the next tautomer.
CDPL::Chem::Molecule
Molecule.
Definition: Molecule.hpp:49
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::Chem::TautomerizationRule
TautomerizationRule.
Definition: TautomerizationRule.hpp:50