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BALL::Rescoring Member List

This is the complete list of members for BALL::Rescoring, including all inherited members.

addScoreContributions(Molecule *mol) | BALL::Rescoring |
calculateQuality(double &correlation, double &q2, double &std_error) | BALL::Rescoring |
check_applicability_ | BALL::Rescoring | protected
convert_ | BALL::Rescoring | protected
data_ | BALL::Rescoring | protected
experimental_affinities_ | BALL::Rescoring | protected
ff_filename_ | BALL::Rescoring | protected
free_energy_label_ | BALL::Rescoring | protected
generateScoreContributions_(Molecule *, vector< vector< double > > *, vector< double > *) | BALL::Rescoring | inline protected virtual
getName() | BALL::Rescoring |
loadModel(String filename) | BALL::Rescoring |
model_ | BALL::Rescoring | protected
name_ | BALL::Rescoring | protected
predicted_affinities_ | BALL::Rescoring | protected
recalibrate() | BALL::Rescoring |
rescore(Molecule *mol) | BALL::Rescoring | virtual
Rescoring(AtomContainer &receptor, AtomContainer &reference_ligand, Options &options, String free_energy_label, ScoringFunction *sf) | BALL::Rescoring |
saveModel(String filename) | BALL::Rescoring |
scoring_function_ | BALL::Rescoring | protected
setup_() | BALL::Rescoring | protected
stddev_out_ | BALL::Rescoring | protected
use_calibration_ | BALL::Rescoring | protected
~Rescoring() | BALL::Rescoring | virtual