BALL  1.4.79
nBModel.h
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1 /* nBModel.h
2  *
3  * Copyright (C) 2009 Marcel Schumann
4  *
5  * This file is part of QuEasy -- A Toolbox for Automated QSAR Model
6  * Construction and Validation.
7  * QuEasy is free software; you can redistribute it and/or modify
8  * it under the terms of the GNU General Public License as published by
9  * the Free Software Foundation; either version 3 of the License, or (at
10  * your option) any later version.
11  *
12  * QuEasy is distributed in the hope that it will be useful, but
13  * WITHOUT ANY WARRANTY; without even the implied warranty of
14  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
15  * General Public License for more details.
16  *
17  * You should have received a copy of the GNU General Public License
18  * along with this program; if not, see <http://www.gnu.org/licenses/>.
19  */
20 
21 // -*- Mode: C++; tab-width: 2; -*-
22 // vi: set ts=2:
23 //
24 //
25 
26 #ifndef NBMODEL
27 #define NBMODEL
28 
29 #ifndef BALL_QSAR_COMMON_H
30 #include <BALL/QSAR/common.h>
31 #endif
32 
33 #ifndef BAYESMODEL
34 #include <BALL/QSAR/bayesModel.h>
35 #endif
36 
37 #ifndef STATISTICS
38 #include <BALL/QSAR/statistics.h>
39 #endif
40 
41 namespace BALL
42 {
43  namespace QSAR
44  {
45 
48  {
49  public:
53  NBModel(const QSARData& q);
54 
55  ~NBModel();
56 
57  EIGEN_MAKE_ALIGNED_OPERATOR_NEW
59 
60 
64  void train();
65 
66  Eigen::VectorXd predict(const vector<double>& substance, bool transform=1);
67 
68  void saveToFile(string filename);
69 
70  void readFromFile(string filename);
71 
72  vector<double> getParameters() const;
73 
74  void setParameters(vector<double>& v);
75 
76  bool isTrained();
77 
78  vector<double> calculateProbabilities(int activitiy_index, int feature_index, double feature_value);
79 
80  int getNoResponseVariables();
82 
83 
84  private:
88 
89  unsigned int discretization_steps_;
90 
91 
93  Eigen::MatrixXd min_max_;
94 
97  vector<MatrixVector, Eigen::aligned_allocator<MatrixVector> > probabilities_;
98 
99 
100 
102  };
103  }
104 }
105 
106 #endif //NBMODEL
-*- Mode: C++; tab-width: 2; -*-
Definition: constants.h:12
#define BALL_EXPORT
Definition: COMMON/global.h:50