BALL::QSAR::LinearModel Class Reference

Inheritance diagram for BALL::QSAR::LinearModel:

Public Member Functions
Constructors and Destructors

	LinearModel (const QSARData &q)
	~LinearModel ()
virtual void	operator= (const LinearModel &m)
Accessors

virtual Vector< double >	predict (const vector< double > &substance, bool transform=1)
void	calculateOffsets ()

Detailed Description

Definition at line 37 of file linearModel.h.

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

constructur,

Parameters:

q

QSAR-wrapper object, from which the data for this model should be taken

BALL::QSAR::LinearModel::~LinearModel ( )

void BALL::QSAR::LinearModel::calculateOffsets ( ) [protected, virtual]

virtual void BALL::QSAR::LinearModel::operator= ( const LinearModel & m ) [virtual]

virtual Vector<double> BALL::QSAR::LinearModel::predict	(	const vector< double > &	substance,
		bool	transform = `1`
	)			`[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.