BALL  1.5.0
Public Member Functions | Public Attributes | Friends | List of all members
BALL::QSAR::Registry Class Reference

#include <BALL/QSAR/registry.h>

Public Member Functions

 Registry ()
 
 ~Registry ()
 
void addEntry (RegistryEntry entry, int uniqueID)
 
RegistryEntrygetEntry (String model_name)
 
RegistryEntrygetEntry (int ID)
 
int getModelNo (String model_name)
 
String getClassificationStatisticName (unsigned int no)
 
String getRegressionStatisticName (unsigned int no)
 
String getFeatureSelectionName (unsigned int no)
 
String getValidationName (unsigned int no)
 
const std::map< unsigned int, String > * getClassificationStatistics ()
 
const std::map< unsigned int, 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
 

Friends

class RegistryEntry
 

Detailed Description

Definition at line 72 of file registry.h.

Constructor & Destructor Documentation

◆ Registry()

BALL::QSAR::Registry::Registry ( )

◆ ~Registry()

BALL::QSAR::Registry::~Registry ( )

Member Function Documentation

◆ addEntry()

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

◆ beginEntry()

RegistryEntryIterator BALL::QSAR::Registry::beginEntry ( )

returns an iterator to the first model in model_map

◆ endEntry()

RegistryEntryIterator BALL::QSAR::Registry::endEntry ( )

returns an iterator past the last model of model_map

◆ getClassificationStatisticName()

String BALL::QSAR::Registry::getClassificationStatisticName ( unsigned int  no)

◆ getClassificationStatistics()

const std::map<unsigned int,String>* BALL::QSAR::Registry::getClassificationStatistics ( )

◆ getEntry() [1/2]

RegistryEntry* BALL::QSAR::Registry::getEntry ( String  model_name)

returns the RegistryEntry for a given model name

◆ getEntry() [2/2]

RegistryEntry* BALL::QSAR::Registry::getEntry ( int  ID)

returns the RegistryEntry for a given model ID

◆ getFeatureSelectionName()

String BALL::QSAR::Registry::getFeatureSelectionName ( unsigned int  no)

◆ getModelNo()

int BALL::QSAR::Registry::getModelNo ( String  model_name)

return the ID of a specified model

◆ getRegressionStatisticName()

String BALL::QSAR::Registry::getRegressionStatisticName ( unsigned int  no)

◆ getRegressionStatistics()

const std::map<unsigned int,String>* BALL::QSAR::Registry::getRegressionStatistics ( )

◆ getValidationName()

String BALL::QSAR::Registry::getValidationName ( unsigned int  no)

Friends And Related Function Documentation

◆ RegistryEntry

friend class RegistryEntry
friend

Definition at line 148 of file registry.h.

Member Data Documentation

◆ default_correlation_cutoff

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 104 of file registry.h.

◆ default_gridsearch_par1_start

double BALL::QSAR::Registry::default_gridsearch_par1_start

Definition at line 109 of file registry.h.

◆ default_gridsearch_par2_start

double BALL::QSAR::Registry::default_gridsearch_par2_start

Definition at line 110 of file registry.h.

◆ default_gridsearch_recursion

int BALL::QSAR::Registry::default_gridsearch_recursion

Definition at line 107 of file registry.h.

◆ default_gridsearch_steps

int BALL::QSAR::Registry::default_gridsearch_steps

Definition at line 108 of file registry.h.

◆ default_gridsearch_stepwidth

double BALL::QSAR::Registry::default_gridsearch_stepwidth

Definition at line 106 of file registry.h.

◆ default_k

int BALL::QSAR::Registry::default_k

default value for k-fold cross validation

Definition at line 89 of file registry.h.

◆ default_kernel_par1

double BALL::QSAR::Registry::default_kernel_par1

default value for first parameter of non-rbf kernels

Definition at line 80 of file registry.h.

◆ default_kernel_par2

double BALL::QSAR::Registry::default_kernel_par2

default value for second parameter of non-rbf kernels

Definition at line 83 of file registry.h.

◆ default_nested_folds

int BALL::QSAR::Registry::default_nested_folds

the default number of nested validation folds

Definition at line 101 of file registry.h.

◆ default_no_boostrap_samples

int BALL::QSAR::Registry::default_no_boostrap_samples

the default number of boostrap samples

Definition at line 95 of file registry.h.

◆ default_no_permutations

int BALL::QSAR::Registry::default_no_permutations

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

Definition at line 92 of file registry.h.

◆ default_rbf_par

double BALL::QSAR::Registry::default_rbf_par

default value for parameter of rbf kernels

Definition at line 86 of file registry.h.

◆ default_valdition_fraction

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 98 of file registry.h.