BALL::Rescoring::RescoreQSARData Class Reference
#include <BALL/SCORING/FUNCTIONS/rescoring.h>
Inheritance diagram for BALL::Rescoring::RescoreQSARData:
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 |
| 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 |
| 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 |
Definition at line 55 of file rescoring.h.
◆ Rescoring3D
|
friend |
Definition at line 56 of file rescoring.h.
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