BALL::QSAR::Registry Class Reference

#include <BALL/QSAR/registry.h>

Public Member Functions
	Registry ()
	~Registry ()
void	addEntry (RegistryEntry entry, int uniqueID)
RegistryEntry *	getEntry (String model_name)
RegistryEntry *	getEntry (int ID)
int	getModelNo (String model_name)
String	getClassificationStatisticName (uint no)
String	getRegressionStatisticName (uint no)
String	getFeatureSelectionName (uint no)
String	getValidationName (uint no)
const std::map< uint, String > *	getClassificationStatistics ()
const std::map< uint, String > *	getRegressionStatistics ()
RegistryEntryIterator	beginEntry ()
RegistryEntryIterator	endEntry ()

Public Attributes
double	default_kernel_par1
double	default_kernel_par2
double	default_rbf_par
int	default_k
int	default_no_permutations
int	default_no_boostrap_samples
double	default_valdition_fraction
int	default_nested_folds
double	default_correlation_cutoff
double	default_gridsearch_stepwidth
int	default_gridsearch_recursion
int	default_gridsearch_steps
double	default_gridsearch_par1_start
double	default_gridsearch_par2_start

Private Attributes
std::map< int, RegistryEntry >	registered_models
std::map< String, int >	model_map
std::map< uint, String >	classification_statistics
std::map< uint, String >	regression_statistics
std::map< uint, String >	feature_selection_names
std::map< uint, String >	validation_names

Friends
class	RegistryEntry

Detailed Description

Definition at line 92 of file registry.h.

Constructor & Destructor Documentation

BALL::QSAR::Registry::Registry

(

)

BALL::QSAR::Registry::~Registry

(

)

Member Function Documentation

void BALL::QSAR::Registry::addEntry	(	RegistryEntry	entry,
		int	uniqueID
	)

RegistryEntryIterator BALL::QSAR::Registry::beginEntry

(

)

returns an iterator to the first model in model_map

RegistryEntryIterator BALL::QSAR::Registry::endEntry

(

)

returns an iterator past the last model of model_map

String BALL::QSAR::Registry::getClassificationStatisticName

(

uint

no

)

const std::map<uint,String>* BALL::QSAR::Registry::getClassificationStatistics

(

)

RegistryEntry* BALL::QSAR::Registry::getEntry

(

String

model_name

)

returns the RegistryEntry for a given model name

RegistryEntry* BALL::QSAR::Registry::getEntry

(

int

ID

)

returns the RegistryEntry for a given model ID

String BALL::QSAR::Registry::getFeatureSelectionName

(

uint

no

)

int BALL::QSAR::Registry::getModelNo

(

String

model_name

)

return the ID of a specified model

String BALL::QSAR::Registry::getRegressionStatisticName

(

uint

no

)

const std::map<uint,String>* BALL::QSAR::Registry::getRegressionStatistics

(

)

String BALL::QSAR::Registry::getValidationName

(

uint

no

)

Friends And Related Function Documentation

friend class RegistryEntry

friend

Definition at line 168 of file registry.h.

Member Data Documentation

std::map<uint,String> BALL::QSAR::Registry::classification_statistics

private

Definition at line 163 of file registry.h.

double BALL::QSAR::Registry::default_correlation_cutoff

the default value for the absolute value of the correlation coefficient for removing of nearly colinear features

Definition at line 124 of file registry.h.

double BALL::QSAR::Registry::default_gridsearch_par1_start

Definition at line 129 of file registry.h.

double BALL::QSAR::Registry::default_gridsearch_par2_start

Definition at line 130 of file registry.h.

int BALL::QSAR::Registry::default_gridsearch_recursion

Definition at line 127 of file registry.h.

int BALL::QSAR::Registry::default_gridsearch_steps

Definition at line 128 of file registry.h.

double BALL::QSAR::Registry::default_gridsearch_stepwidth

Definition at line 126 of file registry.h.

int BALL::QSAR::Registry::default_k

default value for k-fold cross validation

Definition at line 109 of file registry.h.

double BALL::QSAR::Registry::default_kernel_par1

default value for first parameter of non-rbf kernels

Definition at line 100 of file registry.h.

double BALL::QSAR::Registry::default_kernel_par2

default value for second parameter of non-rbf kernels

Definition at line 103 of file registry.h.

int BALL::QSAR::Registry::default_nested_folds

the default number of nested validation folds

Definition at line 121 of file registry.h.

int BALL::QSAR::Registry::default_no_boostrap_samples

the default number of boostrap samples

Definition at line 115 of file registry.h.

int BALL::QSAR::Registry::default_no_permutations

the default number of permutations to be done during response permutation testing

Definition at line 112 of file registry.h.

double BALL::QSAR::Registry::default_rbf_par

default value for parameter of rbf kernels

Definition at line 106 of file registry.h.

double BALL::QSAR::Registry::default_valdition_fraction

the default value for the fraction of the input data that should be set aside in case of external/nested validation

Definition at line 118 of file registry.h.

std::map<uint,String> BALL::QSAR::Registry::feature_selection_names

private

Definition at line 165 of file registry.h.

std::map<String,int> BALL::QSAR::Registry::model_map

private

enable fast finding of a RegistryEntry for a given model name

Definition at line 161 of file registry.h.

std::map<int,RegistryEntry> BALL::QSAR::Registry::registered_models

private

Definition at line 158 of file registry.h.

std::map<uint,String> BALL::QSAR::Registry::regression_statistics

private

Definition at line 164 of file registry.h.

std::map<uint,String> BALL::QSAR::Registry::validation_names

private

Definition at line 166 of file registry.h.