Chemical Data Processing Library C++ API - Version 1.1.1
TPSACalculator.hpp
Go to the documentation of this file.
1 /*
2  * TPSACalculator.hpp
3  *
4  * Calculation of polar surface area based on fragment contributions (TPSA)
5  * (P. Ertl, B. Rohde, P. Selzer, J. Med. Chem. 2000, 43, 3714-3717)
6  *
7  * This file is part of the Chemical Data Processing Toolkit
8  *
9  * Copyright (C) 2003 Thomas Seidel <thomas.seidel@univie.ac.at>
10  *
11  * This library is free software; you can redistribute it and/or
12  * modify it under the terms of the GNU Lesser General Public
13  * License as published by the Free Software Foundation; either
14  * version 2 of the License, or (at your option) any later version.
15  *
16  * This library is distributed in the hope that it will be useful,
17  * but WITHOUT ANY WARRANTY; without even the implied warranty of
18  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
19  * Lesser General Public License for more details.
20  *
21  * You should have received a copy of the GNU Lesser General Public License
22  * along with this library; see the file COPYING. If not, write to
23  * the Free Software Foundation, Inc., 59 Temple Place - Suite 330,
24  * Boston, MA 02111-1307, USA.
25  */
26 
32 #ifndef CDPL_MOLPROP_TPSACALCULATOR_HPP
33 #define CDPL_MOLPROP_TPSACALCULATOR_HPP
34 
37 
38 
39 namespace CDPL
40 {
41 
42  namespace Chem
43  {
44 
45  class MolecularGraph;
46  }
47 
48  namespace MolProp
49  {
50 
56  {
57 
58  public:
63 
73 
79  double calculate(const Chem::MolecularGraph& molgraph);
80 
85  double getResult() const;
86 
87  private:
88  void init();
89 
90  Chem::PatternAtomTyper atomTyper;
91  double area;
92  };
93  } // namespace MolProp
94 } // namespace CDPL
95 
96 #endif // CDPL_MOLPROP_TPSACALCULATOR_HPP
CDPL::MolProp::TPSACalculator::TPSACalculator
TPSACalculator()
Constructs the TPSACalculator instance.
CDPL::MolProp::TPSACalculator::calculate
double calculate(const Chem::MolecularGraph &molgraph)
Calculates the TPSA of the molecular graph molgraph.
CDPL::MolProp::TPSACalculator
TPSACalculator.
Definition: TPSACalculator.hpp:56
CDPL::Chem::MolecularGraph
MolecularGraph.
Definition: MolecularGraph.hpp:52
PatternAtomTyper.hpp
Definition of the class CDPL::Chem::PatternAtomTyper.
CDPL::MolProp::TPSACalculator::getResult
double getResult() const
Returns the result of the last TPSA calculation.
CDPL::Chem::PatternAtomTyper
PatternAtomTyper.
Definition: PatternAtomTyper.hpp:52
CDPL::MolProp::TPSACalculator::TPSACalculator
TPSACalculator(const Chem::MolecularGraph &molgraph)
Constructs the TPSACalculator instance and calculates the TPSA of the molecular graph molgraph.
CDPL
The namespace of the Chemical Data Processing Library.
APIPrefix.hpp
Definition of the preprocessor macro CDPL_MOLPROP_API.
CDPL_MOLPROP_API
#define CDPL_MOLPROP_API
Tells the compiler/linker which classes, functions and variables are part of the library API.