snBModel.h

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/* snBModel.h
 * 
 * Copyright (C) 2009 Marcel Schumann
 * 
 * This file is part of QuEasy -- A Toolbox for Automated QSAR Model
 * Construction and Validation.
 * QuEasy is free software; you can redistribute it and/or modify
 * it under the terms of the GNU General Public License as published by
 * the Free Software Foundation; either version 3 of the License, or (at
 * your option) any later version.
 * 
 * QuEasy is distributed in the hope that it will be useful, but
 * WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
 * General Public License for more details.
 * 
 * You should have received a copy of the GNU General Public License
 * along with this program; if not, see <http://www.gnu.org/licenses/>.
 */

// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
//

#ifndef SNBMODEL
#define SNBMODEL

#ifndef STATISTICS
#include <BALL/QSAR/statistics.h>
#endif

#ifndef BAYESMODEL
#include <BALL/QSAR/bayesModel.h>
#endif


namespace BALL{
  namespace QSAR {

    class BALL_EXPORT SNBModel : public BayesModel
    { 
      public:
        SNBModel(const QSARData& q);

        ~SNBModel();
        
        
        void train();
        
        Vector<double> predict(const vector<double>& substance, bool transform=1);
        
        vector<double> getParameters() const;
        
        void setParameters(vector<double>& v);
        
        void saveToFile(string filename);
        
        bool isTrained();
        
        void readFromFile(string filename);
        
        vector<double> calculateProbabilities(int activitiy_index, int feature_index, double feature_value);
        
        int getNoResponseVariables();
        
        
      private:
        vector<Matrix<double> > mean_;
        
        vector<Matrix<double> > stddev_;
        
        static const double sqrt2Pi_;
              

        
    };
  }
}

#endif //SNBMODEL