BALL::QSAR::LogitModel Class Reference

Inheritance diagram for BALL::QSAR::LogitModel:

Public Member Functions
Constructors and Destructors

	LogitModel (const QSARData &q)
	~LogitModel ()
Accessors

void	train ()
Vector< double >	predict (const vector< double > &substance, bool transform)
void	saveToFile (string filename)
void	readFromFile (string filename)
Protected Attributes
Attributes

Matrix< double >	training_result_

Detailed Description

class for logistic regression

Definition at line 39 of file logitModel.h.

BALL::QSAR::LogitModel::LogitModel ( const QSARData & q )

BALL::QSAR::LogitModel::~LogitModel ( )

Vector<double> BALL::QSAR::LogitModel::predict	(	const vector< double > &	substance,
		bool	transform
	)			`[virtual]`

Predicts the activities of a given substance

Parameters:

	substance	the substance which activity is to be predicted in form of a vecor containing the values for all descriptors (if neccessary, relevant descriptors will be selected automatically)
	transform	determines whether the values for each descriptor of the given substance should be transformed before prediction of activity. If (transform==1): each descriptor value is transformed according to the centering of the respective column of QSARData.descriptor_matrix used to train this model. If the substance to be predicted is part of the same input data (e.g. same SD-file) as the training data (as is the case during cross validation), transform should therefore be set to 0.