BALL  1.4.79
Public Member Functions | List of all members
BALL::QSAR::AutomaticModelCreator Class Reference

#include <BALL/QSAR/automaticModelCreator.h>

Public Member Functions

 AutomaticModelCreator (const QSARData *data)
 
ModelgenerateModel ()
 
void setData (const QSARData *data)
 
void setMinQuality (double min_quality)
 

Detailed Description

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 12 of file automaticModelCreator.h.

Constructor & Destructor Documentation

◆ AutomaticModelCreator()

BALL::QSAR::AutomaticModelCreator::AutomaticModelCreator ( const QSARData data)

Member Function Documentation

◆ generateModel()

Model* BALL::QSAR::AutomaticModelCreator::generateModel ( )

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.

◆ setData()

void BALL::QSAR::AutomaticModelCreator::setData ( const QSARData data)

◆ setMinQuality()

void BALL::QSAR::AutomaticModelCreator::setMinQuality ( double  min_quality)