6#ifndef BALL_SCORING_FUNCTIONS_RESCORING_H
7#define BALL_SCORING_FUNCTIONS_RESCORING_H
virtual void generateScoreContributions_(Molecule *, vector< vector< double > > *, vector< double > *)
virtual double rescore(Molecule *mol)
vector< double > predicted_affinities_
String free_energy_label_
std::ofstream stddev_out_
void addScoreContributions(Molecule *mol)
Rescoring(AtomContainer &receptor, AtomContainer &reference_ligand, Options &options, String free_energy_label, ScoringFunction *sf)
bool check_applicability_
void calculateQuality(double &correlation, double &q2, double &std_error)
vector< double > experimental_affinities_
ScoringFunction * scoring_function_
void loadModel(String filename)
QSAR::RegressionModel * model_
void saveModel(String filename)