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