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#include <BALL/COMMON/global.h>
#include <BALL/QSAR/Model.h>
#include <BALL/QSAR/QSARData.h>
namespace BALL
{
namespace QSAR
{
/** A class for automatic creation of the most appropriate QSAR model.\n
All available model-types are therefore evaluated using nested cross-validation and several successive feature selection steps. */
class BALL_EXPORT AutomaticModelCreator
{
public:
AutomaticModelCreator(const QSARData* data);
/** Start the search for most appropriate QSAR model for the current data. \n
All available model-types are therefore evaluated using nested cross-validation and several successive feature selection steps. \n
The model that obtained the highest nested prediction quality (>min_quality_) will be returned by this function. \n
If no model achieved a quality higher than min_quality_, 0 will be returned. */
Model* generateModel();
void setData(const QSARData* data);
void setMinQuality(double min_quality);
private:
void optimizeParameters(Model* model);
void selectFeatures(Model* model);
const QSARData* data_;
double min_quality_;
};
}
}
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