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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 Function Documentation

friend class Rescoring
friend

Definition at line 55 of file rescoring.h.

friend class Rescoring3D
friend

Definition at line 56 of file rescoring.h.