Chemical Data Processing Library C++ API - Version 1.1.1
BemisMurckoAnalyzer.hpp
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1 /*
2  * BemisMurckoAnalyzer.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_BEMISMURCKOANALYZER_HPP
30 #define CDPL_CHEM_BEMISMURCKOANALYZER_HPP
31 
32 #include <memory>
33 #include <vector>
34 
35 #include "CDPL/Chem/APIPrefix.hpp"
37 
38 
39 namespace CDPL
40 {
41 
42  namespace Chem
43  {
44 
51  {
52 
53  public:
54  typedef std::shared_ptr<BemisMurckoAnalyzer> SharedPointer;
55 
57 
58  void stripHydrogens(bool strip);
59 
60  bool hydrogensStripped() const;
61 
62  void analyze(const MolecularGraph& molgraph);
63 
64  const FragmentList& getRingSystems() const;
65 
66  const FragmentList& getSideChains() const;
67 
68  const FragmentList& getLinkers() const;
69 
70  const FragmentList& getFrameworks() const;
71 
72  private:
73  void extractSideChains(const MolecularGraph& molgraph);
74  void extractFrameworks(const MolecularGraph& molgraph);
75  void splitFrameworks();
76 
77  typedef std::vector<std::size_t> BondCountArray;
78 
79  bool hDeplete;
80  BondCountArray bondCounts;
81  Fragment workingFrag;
82  FragmentList ringSystems;
83  FragmentList sideChains;
84  FragmentList linkers;
85  FragmentList frameworks;
86  ComponentSet compSet;
87  };
88  } // namespace Chem
89 } // namespace CDPL
90 
91 #endif // CDPL_CHEM_BEMISMURCKOANALYZER_HPP
CDPL::Chem::BemisMurckoAnalyzer::SharedPointer
std::shared_ptr< BemisMurckoAnalyzer > SharedPointer
Definition: BemisMurckoAnalyzer.hpp:54
CDPL::Chem::BemisMurckoAnalyzer::getFrameworks
const FragmentList & getFrameworks() const
APIPrefix.hpp
Definition of the preprocessor macro CDPL_CHEM_API.
CDPL::Chem::BemisMurckoAnalyzer::stripHydrogens
void stripHydrogens(bool strip)
CDPL_CHEM_API
#define CDPL_CHEM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL::Chem::BemisMurckoAnalyzer::getLinkers
const FragmentList & getLinkers() const
CDPL::Chem::Fragment
Fragment.
Definition: Fragment.hpp:52
CDPL::Chem::MolecularGraph
MolecularGraph.
Definition: MolecularGraph.hpp:52
CDPL::Chem::ComponentSet
Implements the perception of molecular graph components.
Definition: ComponentSet.hpp:49
CDPL::Chem::BemisMurckoAnalyzer::BemisMurckoAnalyzer
BemisMurckoAnalyzer()
CDPL::Chem::BemisMurckoAnalyzer
BemisMurckoAnalyzer.
Definition: BemisMurckoAnalyzer.hpp:51
CDPL::Chem::BemisMurckoAnalyzer::analyze
void analyze(const MolecularGraph &molgraph)
CDPL::Chem::BemisMurckoAnalyzer::hydrogensStripped
bool hydrogensStripped() const
CDPL::Chem::BemisMurckoAnalyzer::getRingSystems
const FragmentList & getRingSystems() const
CDPL::Chem::FragmentList
A data type for the storage of Chem::Fragment objects.
Definition: FragmentList.hpp:49
CDPL::Chem::BemisMurckoAnalyzer::getSideChains
const FragmentList & getSideChains() const
CDPL
The namespace of the Chemical Data Processing Library.
ComponentSet.hpp
Definition of the class CDPL::Chem::ComponentSet.