Chemical Data Processing Library C++ API - Version 1.1.1
TautomerScore.hpp
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1 /*
2  * TautomerScore.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_TAUTOMERSCORE_HPP
30 #define CDPL_CHEM_TAUTOMERSCORE_HPP
31 
32 #include "CDPL/Chem/APIPrefix.hpp"
33 
34 
35 namespace CDPL
36 {
37 
38  namespace Chem
39  {
40 
41  class MolecularGraph;
42  class Fragment;
43  class Atom;
44  class Bond;
45 
50  {
51 
52  public:
54 
56 
57  double operator()(const MolecularGraph& molgraph);
58 
60 
61  private:
62  double getAtomTypeScoreIncrement(unsigned int type) const;
63  double getExocyclicBondIncrement(const Bond& bond) const;
64 
65  std::size_t getUnsaturatedNeighborCount(const Atom& atom, const Bond& bond, const MolecularGraph& molgraph) const;
66 
67  bool isLactim(const Fragment& ring, const MolecularGraph& molgraph) const;
68 
69  bool hasExocyclicOH(const Atom& atom, const MolecularGraph& molgraph) const;
70  };
71  } // namespace Chem
72 } // namespace CDPL
73 
74 #endif // CDPL_CHEM_TAUTOMERSCORE_HPP
APIPrefix.hpp
Definition of the preprocessor macro CDPL_CHEM_API.
CDPL::Chem::TautomerScore::TautomerScore
TautomerScore()
CDPL_CHEM_API
#define CDPL_CHEM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL::Chem::Bond
Bond.
Definition: Bond.hpp:50
CDPL::Chem::TautomerScore::operator=
TautomerScore & operator=(const TautomerScore &ts)
CDPL::Chem::Atom
Atom.
Definition: Atom.hpp:52
CDPL::Chem::Fragment
Fragment.
Definition: Fragment.hpp:52
CDPL::Chem::MolecularGraph
MolecularGraph.
Definition: MolecularGraph.hpp:52
CDPL::Chem::TautomerScore::TautomerScore
TautomerScore(const TautomerScore &ts)
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::Chem::TautomerScore::operator()
double operator()(const MolecularGraph &molgraph)
CDPL::Chem::TautomerScore
TautomerScore.
Definition: TautomerScore.hpp:50