BALL 1.5.0
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BALL::Rescoring::RescoreQSARData Class Reference

#include <BALL/SCORING/FUNCTIONS/rescoring.h>

Inheritance diagram for BALL::Rescoring::RescoreQSARData:
BALL::QSAR::QSARData

Friends

class Rescoring
 
class Rescoring3D
 

Additional Inherited Members

- Public Member Functions inherited from BALL::QSAR::QSARData
 QSARData ()
 
 ~QSARData ()
 
bool isDataCentered () const
 
bool isResponseCentered () const
 
vector< String > * readPropertyNames (String sd_file)
 
void readSDFile (const char *file)
 
void readSDFile (const char *file, std::multiset< int > &act, bool useExDesc=1, bool append=0, bool translate_class_labels=0)
 
void readSDFile (const char *file, std::set< String > &activity_names, bool useExDesc=1, bool append=0, bool translate_class_labels=0, bool calc_phychem_properties=1, bool calc_topological_properties=1)
 
void displayMatrix ()
 
void centerData (bool center_Y=0)
 
void scaleAllDescriptors ()
 
unsigned int getNoSubstances () const
 
unsigned int getNoDescriptors () const
 
void readCSVFile (const char *file, int no_y, bool xlabels, bool ylabels, const char *sep=",", bool appendDescriptors=0, bool translate_class_labels=0)
 
void manipulateY (std::vector< String > v)
 
void manipulateY (String v)
 
void discretizeY (std::vector< double > thresholds)
 
void transformX (std::vector< String > v)
 
std::vector< QSARData * > partitionInputData (int p)
 
void saveToFile (string filename) const
 
void readFromFile (string filename)
 
std::vector< QSARData * > generateExternalSet (double fraction) const
 
std::vector< QSARData * > evenSplit (int no_test_splits, int current_test_split_id, int response_id=0) const
 
std::vector< double > * getSubstance (int s) const
 
std::vector< double > * getActivity (int s) const
 
unsigned int getNoResponseVariables () const
 
const std::vector< string > * getSubstanceNames () const
 
bool checkforDiscreteY () const
 
bool checkforDiscreteY (const char *file, std::multiset< int > &activity_IDs) const
 
void setDataFolder (const char *folder)
 
void removeHighlyCorrelatedCompounds (double &compound_cor_threshold, double &feature_cor_threshold)
 
void getSimilarDescriptors (int descriptor_ID, double correlation, std::list< std::pair< uint, String > > &similar_descriptor_IDs) const
 
- Protected Member Functions inherited from BALL::QSAR::QSARData
void calculateBALLDescriptors (Molecule &m)
 
void calculateTopologicalDescriptors (Molecule &mol, MolecularSimilarity &molsim, const std::map< String, int > &descriptor_map)
 
void setDescriptorNames (const Molecule &m, std::multiset< int > &activity_IDs, bool useExDesc=1, bool resize=1)
 
void removeInvalidDescriptors (std::multiset< int > &invalidDescriptors)
 
void removeInvalidSubstances (std::multiset< int > &inv)
 
void readMatrix (VMatrix &mat, std::ifstream &in, char seperator, unsigned int lines, unsigned int col)
 
void checkActivityIDs (std::multiset< int > &act, int no_properties)
 
void insertSubstance (const QSARData *source, int s, bool backtransformation=0)
 
void printMatrix (const VMatrix &mat, std::ostream &out) const
 
- Protected Attributes inherited from BALL::QSAR::QSARData
VMatrix descriptor_matrix_
 
VMatrix Y_
 
VMatrix descriptor_transformations_
 
VMatrix y_transformations_
 
vector< string > column_names_
 
vector< string > substance_names_
 
std::multiset< int > invalidDescriptors_
 
std::multiset< int > invalidSubstances_
 
String data_folder_
 
std::map< String, int > class_names_
 

Detailed Description

Definition at line 50 of file rescoring.h.

Friends And Related Symbol Documentation

◆ Rescoring

friend class Rescoring
friend

Definition at line 55 of file rescoring.h.

◆ Rescoring3D

friend class Rescoring3D
friend

Definition at line 56 of file rescoring.h.