BALL
1.4.1
|
00001 /* nBModel.h 00002 * 00003 * Copyright (C) 2009 Marcel Schumann 00004 * 00005 * This file is part of QuEasy -- A Toolbox for Automated QSAR Model 00006 * Construction and Validation. 00007 * QuEasy is free software; you can redistribute it and/or modify 00008 * it under the terms of the GNU General Public License as published by 00009 * the Free Software Foundation; either version 3 of the License, or (at 00010 * your option) any later version. 00011 * 00012 * QuEasy is distributed in the hope that it will be useful, but 00013 * WITHOUT ANY WARRANTY; without even the implied warranty of 00014 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU 00015 * General Public License for more details. 00016 * 00017 * You should have received a copy of the GNU General Public License 00018 * along with this program; if not, see <http://www.gnu.org/licenses/>. 00019 */ 00020 00021 // -*- Mode: C++; tab-width: 2; -*- 00022 // vi: set ts=2: 00023 // 00024 // 00025 00026 #ifndef NBMODEL 00027 #define NBMODEL 00028 00029 #ifndef BAYESMODEL 00030 #include <BALL/QSAR/bayesModel.h> 00031 #endif 00032 00033 #ifndef STATISTICS 00034 #include <BALL/QSAR/statistics.h> 00035 #endif 00036 00037 namespace BALL 00038 { 00039 namespace QSAR 00040 { 00041 00043 class BALL_EXPORT NBModel : public BayesModel 00044 { 00045 public: 00049 NBModel(const QSARData& q); 00050 00051 ~NBModel(); 00053 00054 00058 void train(); 00059 00060 Vector<double> predict(const vector<double>& substance, bool transform=1); 00061 00062 void saveToFile(string filename); 00063 00064 void readFromFile(string filename); 00065 00066 vector<double> getParameters() const; 00067 00068 void setParameters(vector<double>& v); 00069 00070 bool isTrained(); 00071 00072 vector<double> calculateProbabilities(int activitiy_index, int feature_index, double feature_value); 00073 00074 int getNoResponseVariables(); 00076 00077 00078 private: 00082 00083 uint discretization_steps_; 00084 00085 00087 Matrix<double> min_max_; 00088 00091 vector<vector<Matrix<double> > > probabilities_; 00092 00093 00094 00096 }; 00097 } 00098 } 00099 00100 #endif //NBMODEL