BALL::QSAR::FitModel Class Reference

#include <BALL/QSAR/fitModel.h>

Inheritance diagram for BALL::QSAR::FitModel:

[legend]

List of all members.

Public Member Functions
Constructors and Destructors
	FitModel (const QSARData &q)
	FitModel (const QSARData &q, vector< String > &eq, vector< double > &guess)
	FitModel (const QSARData &q, vector< String > &eq, vector< vector< String > > &deq, vector< double > &guess)
Accessors
void	setEquations (vector< String > &eq, vector< vector< String > > &deq)
void	setEquations (vector< String > &eq)
void	train ()
Vector< double >	predict (const vector< double > &substance, bool transform=1)
void	setInitialGuess (vector< double > &d)
Private Attributes
Attributes
vector< String >	allEquations_
vector< vector< String > >	allDiffEquations_
vector< double >	initial_guess_

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Detailed Description

Definition at line 44 of file fitModel.h.

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Constructor & Destructor Documentation

BALL::QSAR::FitModel::FitModel

(

const QSARData &

q

)

BALL::QSAR::FitModel::FitModel	(	const QSARData &	q,
		vector< String > &	eq,
		vector< double > &	guess
	)

BALL::QSAR::FitModel::FitModel	(	const QSARData &	q,
		vector< String > &	eq,
		vector< vector< String > > &	deq,
		vector< double > &	guess
	)

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Member Function Documentation

Vector<double> BALL::QSAR::FitModel::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.

void BALL::QSAR::FitModel::setEquations

(

vector< String > &

eq

)

sets all equations but no derivatives. Since no derivatives are given, numerical derivation will be used during training.

void BALL::QSAR::FitModel::setEquations	(	vector< String > &	eq,
		vector< vector< String > > &	deq
	)

sets all equations and their derivatives

Parameters:

	eq	vector containing one equation for each column of Y
	deq	derivatives of each equation in one vector

void BALL::QSAR::FitModel::setInitialGuess

(

vector< double > &

d

)

void BALL::QSAR::FitModel::train

(

)

[virtual]

starts training the FitModel using Levenberg-Marquardt

Implements BALL::QSAR::Model.

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Member Data Documentation

vector<vector<String> > BALL::QSAR::FitModel::allDiffEquations_ [private]

saves all derivatives of one equation in one vector

Definition at line 88 of file fitModel.h.

vector<String> BALL::QSAR::FitModel::allEquations_ [private]

saves one equations for the prediction of each activitiy, i.e. one String for each column of Y

Definition at line 85 of file fitModel.h.

vector<double> BALL::QSAR::FitModel::initial_guess_ [private]

saves the approximated coefficients for each equation, i.e. one String for each column of Y

Definition at line 93 of file fitModel.h.