BALL
1.4.1
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#include <BALL/QSAR/automaticModelCreator.h>
Public Member Functions | |
AutomaticModelCreator (const QSARData *data) | |
Model * | generateModel () |
void | setData (const QSARData *data) |
void | setMinQuality (double min_quality) |
Private Member Functions | |
void | optimizeParameters (Model *model) |
void | selectFeatures (Model *model) |
Private Attributes | |
const QSARData * | data_ |
double | min_quality_ |
A class for automatic creation of the most appropriate QSAR model.
All available model-types are therefore evaluated using nested cross-validation and several successive feature selection steps.
Definition at line 11 of file automaticModelCreator.h.
BALL::QSAR::AutomaticModelCreator::AutomaticModelCreator | ( | const QSARData * | data | ) |
Start the search for most appropriate QSAR model for the current data.
All available model-types are therefore evaluated using nested cross-validation and several successive feature selection steps.
The model that obtained the highest nested prediction quality (>min_quality_) will be returned by this function.
If no model achieved a quality higher than min_quality_, 0 will be returned.
void BALL::QSAR::AutomaticModelCreator::optimizeParameters | ( | Model * | model | ) | [private] |
void BALL::QSAR::AutomaticModelCreator::selectFeatures | ( | Model * | model | ) | [private] |
void BALL::QSAR::AutomaticModelCreator::setData | ( | const QSARData * | data | ) |
void BALL::QSAR::AutomaticModelCreator::setMinQuality | ( | double | min_quality | ) |
const QSARData* BALL::QSAR::AutomaticModelCreator::data_ [private] |
Definition at line 33 of file automaticModelCreator.h.
Definition at line 35 of file automaticModelCreator.h.