BALL
1.5.0
include
BALL
SCORING
FUNCTIONS
rescoring.h
Go to the documentation of this file.
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// ----------------------------------------------------
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// $Maintainer: Marcel Schumann $
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// $Authors: Marcel Schumann $
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// ----------------------------------------------------
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#ifndef BALL_SCORING_FUNCTIONS_RESCORING_H
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#define BALL_SCORING_FUNCTIONS_RESCORING_H
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#include <
BALL/SCORING/COMMON/scoringFunction.h
>
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#include <
BALL/FORMAT/genericMolFile.h
>
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#include <
BALL/QSAR/QSARData.h
>
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#include <
BALL/QSAR/regressionModel.h
>
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namespace
BALL
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{
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class
BALL_EXPORT
Rescoring
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{
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public
:
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Rescoring
(
AtomContainer
& receptor,
AtomContainer
& reference_ligand,
Options
& options,
String
free_energy_label,
ScoringFunction
* sf);
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virtual
~
Rescoring
();
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void
addScoreContributions(
Molecule
* mol);
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void
recalibrate();
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virtual
double
rescore(
Molecule
* mol);
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void
saveModel(
String
filename);
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void
loadModel(
String
filename);
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void
calculateQuality(
double
& correlation,
double
& q2,
double
& std_error);
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const
String
&
getName
();
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protected
:
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class
RescoreQSARData
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:
public
QSAR::QSARData
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{
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public
:
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friend
class
Rescoring
;
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friend
class
Rescoring3D
;
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};
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virtual
void
generateScoreContributions_
(
Molecule
*
/*mol*/
, vector<vector<double> >*
/*matrix*/
, vector<double>*
/*v*/
) {};
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void
setup_();
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ScoringFunction
*
scoring_function_
;
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RescoreQSARData
data_
;
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QSAR::RegressionModel
*
model_
;
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String
free_energy_label_
;
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String
ff_filename_
;
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bool
convert_
;
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bool
use_calibration_
;
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vector<double>
predicted_affinities_
;
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vector<double>
experimental_affinities_
;
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bool
check_applicability_
;
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String
name_
;
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std::ofstream
stddev_out_
;
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};
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}
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#endif //BALL_SCORING_FUNCTIONS_RESCORING_H
BALL::Rescoring
Definition:
rescoring.h:17
BALL::Molecule
Definition:
molecule.h:29
BALL::Options
Definition:
options.h:46
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
BALL::ScoringFunction
Definition:
scoringFunction.h:28
BALL::Rescoring::ff_filename_
String ff_filename_
Definition:
rescoring.h:70
BALL::Rescoring::experimental_affinities_
vector< double > experimental_affinities_
Definition:
rescoring.h:80
BALL::Rescoring::generateScoreContributions_
virtual void generateScoreContributions_(Molecule *, vector< vector< double > > *, vector< double > *)
Definition:
rescoring.h:61
BALL::Rescoring::stddev_out_
std::ofstream stddev_out_
Definition:
rescoring.h:88
BALL::AtomContainer
Definition:
atomContainer.h:29
BALL::Rescoring::use_calibration_
bool use_calibration_
Definition:
rescoring.h:74
BALL
Definition:
constants.h:12
BALL::Rescoring::scoring_function_
ScoringFunction * scoring_function_
Definition:
rescoring.h:65
BALL::Rescoring::name_
String name_
Definition:
rescoring.h:86
BALL::String
Definition:
string.h:56
BALL::Rescoring::predicted_affinities_
vector< double > predicted_affinities_
Definition:
rescoring.h:77
BALL::QSAR::QSARData
Definition:
QSARData.h:55
regressionModel.h
BALL::Rescoring::model_
QSAR::RegressionModel * model_
Definition:
rescoring.h:68
scoringFunction.h
QSARData.h
BALL::Rescoring::check_applicability_
bool check_applicability_
Definition:
rescoring.h:83
BALL::Rescoring::RescoreQSARData
Definition:
rescoring.h:50
BALL::QSAR::RegressionModel
Definition:
regressionModel.h:20
BALL::Rescoring::data_
RescoreQSARData data_
Definition:
rescoring.h:67
BALL::RTTI::getName
const char * getName()
Definition:
rtti.h:97
BALL::Rescoring::free_energy_label_
String free_energy_label_
Definition:
rescoring.h:69
genericMolFile.h
BALL::Rescoring3D
Definition:
rescoring3D.h:15
BALL::Rescoring::convert_
bool convert_
Definition:
rescoring.h:71
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