| calculateBALLDescriptors(Molecule &m) | BALL::QSAR::QSARData | |
| centerData(bool center_Y=0) | BALL::QSAR::QSARData | |
| checkActivityIDs(std::multiset< int > &act, int no_properties) | BALL::QSAR::QSARData | protected |
| checkforDiscreteY() const | BALL::QSAR::QSARData | |
| checkforDiscreteY(const char *file, std::multiset< int > &activity_IDs) const | BALL::QSAR::QSARData | |
| class_names_ | BALL::QSAR::QSARData | protected |
| ClassificationValidation class | BALL::QSAR::QSARData | friend |
| column_names_ | BALL::QSAR::QSARData | protected |
| data_folder_ | BALL::QSAR::QSARData | protected |
| descriptor_matrix_ | BALL::QSAR::QSARData | protected |
| descriptor_transformations_ | BALL::QSAR::QSARData | protected |
| discretizeY(vector< double > thresholds) | BALL::QSAR::QSARData | |
| displayMatrix() | BALL::QSAR::QSARData | |
| evenSplit(int no_test_splits, int current_test_split_id, int response_id=0) const | BALL::QSAR::QSARData | |
| FeatureSelection class | BALL::QSAR::QSARData | friend |
| FitModel class | BALL::QSAR::QSARData | friend |
| generateExternalSet(double fraction) const | BALL::QSAR::QSARData | |
| getActivity(int s) const | BALL::QSAR::QSARData | |
| getNoDescriptors() const | BALL::QSAR::QSARData | |
| getNoResponseVariables() const | BALL::QSAR::QSARData | |
| getNoSubstances() const | BALL::QSAR::QSARData | |
| getSimilarDescriptors(int descriptor_ID, double correlation, std::list< std::pair< uint, String > > &similar_descriptor_IDs) const | BALL::QSAR::QSARData | |
| getSubstance(int s) const | BALL::QSAR::QSARData | |
| getSubstanceNames() const | BALL::QSAR::QSARData | |
| insertSubstance(const QSARData *source, int s, bool backtransformation=0) | BALL::QSAR::QSARData | protected |
| invalidDescriptors_ | BALL::QSAR::QSARData | protected |
| invalidSubstances_ | BALL::QSAR::QSARData | protected |
| isDataCentered() const | BALL::QSAR::QSARData | |
| isResponseCentered() const | BALL::QSAR::QSARData | |
| manipulateY(vector< String > v) | BALL::QSAR::QSARData | |
| manipulateY(String v) | BALL::QSAR::QSARData | |
| Model class | BALL::QSAR::QSARData | friend |
| partitionInputData(int p) | BALL::QSAR::QSARData | |
| printMatrix(const VMatrix &mat, std::ostream &out) const | BALL::QSAR::QSARData | protected |
| QSARData() | BALL::QSAR::QSARData | |
| readCSVFile(const char *file, int no_y, bool xlabels, bool ylabels, const char *sep=",", bool appendDescriptors=0, bool translate_class_labels=0) | BALL::QSAR::QSARData | |
| readFromFile(string filename) | BALL::QSAR::QSARData | |
| readMatrix(VMatrix &mat, std::ifstream &in, char seperator, unsigned int lines, unsigned int col) | BALL::QSAR::QSARData | protected |
| readPropertyNames(String sd_file) | BALL::QSAR::QSARData | |
| readSDFile(const char *file) | BALL::QSAR::QSARData | |
| readSDFile(const char *file, std::multiset< int > &act, bool useExDesc=1, bool append=0, bool translate_class_labels=0) | BALL::QSAR::QSARData | |
| RegressionValidation class | BALL::QSAR::QSARData | friend |
| removeHighlyCorrelatedCompounds(double &compound_cor_threshold, double &feature_cor_threshold) | BALL::QSAR::QSARData | |
| removeInvalidDescriptors(std::multiset< int > &invalidDescriptors) | BALL::QSAR::QSARData | protected |
| removeInvalidSubstances(std::multiset< int > &inv) | BALL::QSAR::QSARData | protected |
| saveToFile(string filename) const | BALL::QSAR::QSARData | |
| scaleAllDescriptors() | BALL::QSAR::QSARData | |
| setDataFolder(const char *folder) | BALL::QSAR::QSARData | |
| setDescriptorNames(const Molecule &m, std::multiset< int > &activity_IDs, bool useExDesc=1) | BALL::QSAR::QSARData | protected |
| substance_names_ | BALL::QSAR::QSARData | protected |
| transformX(vector< String > v) | BALL::QSAR::QSARData | |
| Validation class | BALL::QSAR::QSARData | friend |
| Y_ | BALL::QSAR::QSARData | protected |
| y_transformations_ | BALL::QSAR::QSARData | protected |
| ~QSARData() | BALL::QSAR::QSARData | |
1.8.3.1