BALL::QSAR::LinearModel Class Reference

#include <BALL/QSAR/linearModel.h>

Inheritance diagram for BALL::QSAR::LinearModel:

[legend]

List of all members.

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 ()

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Detailed Description

Definition at line 37 of file linearModel.h.

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Constructor & Destructor Documentation

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

(

)

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Member Function Documentation

void BALL::QSAR::LinearModel::calculateOffsets

(

)

[protected, virtual]

Implements BALL::QSAR::RegressionModel.

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.

Returns:

a RowVector containing one value for each predicted activity

Implements BALL::QSAR::Model.