snBModel.h

Go to the documentation of this file.

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

#ifndef SNBMODEL
#define SNBMODEL

#ifndef BALL_QSAR_COMMON_H
  #include <BALL/QSAR/common.h>
#endif

#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();
        
        Eigen::VectorXd 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:
        MatrixVector mean_;
        
        MatrixVector stddev_;
        
        static const double sqrt2Pi_;
              

        
    };
  }
}

#endif //SNBMODEL