6 #ifndef BALL_SCORING_FUNCTIONS_RESCORING_H 7 #define BALL_SCORING_FUNCTIONS_RESCORING_H 26 void addScoreContributions(
Molecule* mol);
33 virtual double rescore(
Molecule* mol);
36 void saveModel(
String filename);
39 void loadModel(
String filename);
42 void calculateQuality(
double& correlation,
double& q2,
double& std_error);
93 #endif //BALL_SCORING_FUNCTIONS_RESCORING_H ScoringFunction * scoring_function_
vector< double > experimental_affinities_
vector< double > predicted_affinities_
QSAR::RegressionModel * model_
std::ofstream stddev_out_
String free_energy_label_
bool check_applicability_
virtual void generateScoreContributions_(Molecule *, vector< vector< double > > *, vector< double > *)