BALL
1.4.1
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00001 /* snBModel.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 SNBMODEL 00027 #define SNBMODEL 00028 00029 #ifndef STATISTICS 00030 #include <BALL/QSAR/statistics.h> 00031 #endif 00032 00033 #ifndef BAYESMODEL 00034 #include <BALL/QSAR/bayesModel.h> 00035 #endif 00036 00037 00038 namespace BALL{ 00039 namespace QSAR { 00040 00042 class BALL_EXPORT SNBModel : public BayesModel 00043 { 00044 public: 00048 SNBModel(const QSARData& q); 00049 00050 ~SNBModel(); 00052 00053 00057 void train(); 00058 00059 Vector<double> predict(const vector<double>& substance, bool transform=1); 00060 00061 vector<double> getParameters() const; 00062 00063 void setParameters(vector<double>& v); 00064 00065 void saveToFile(string filename); 00066 00067 bool isTrained(); 00068 00069 void readFromFile(string filename); 00070 00073 vector<double> calculateProbabilities(int activitiy_index, int feature_index, double feature_value); 00074 00075 int getNoResponseVariables(); 00077 00078 00079 private: 00084 vector<Matrix<double> > mean_; 00085 00087 vector<Matrix<double> > stddev_; 00088 00089 static const double sqrt2Pi_; 00090 00091 00092 00094 }; 00095 } 00096 } 00097 00098 #endif //SNBMODEL