6#ifndef BALL_SCORING_COMMON_SCORINGOPTIMIZER_H
7#define BALL_SCORING_COMMON_SCORINGOPTIMIZER_H
22 void evaluate(
double* correlation = 0,
double* R2 = 0,
double* RMSE = 0,
Size* no_valid_complexes = 0);
43 double binding_free_energy;
46 list<Complex> complexes_;
49 String scoring_function_name_;
std::complex< BALL_COMPLEX_PRECISION > Complex
void printMatrix(std::ostream &out=std::cout)
const Result * getResult()
ScoringOptimizer(Options &options, bool train)
void addComplex(String name, String receptor_file, String ligand_file, double binding_free_energy)
void evaluate(double *correlation=0, double *R2=0, double *RMSE=0, Size *no_valid_complexes=0)
std::list< double > predictions
std::vector< String > score_contribution_names
std::vector< std::vector< double > > score_contributions
std::list< String > target_names
std::list< double > expected_affinities