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BALL::QSAR::QSARData Member List

This is the complete list of members for BALL::QSAR::QSARData, including all inherited members.

calculateBALLDescriptors(Molecule &m) | BALL::QSAR::QSARData | protected
calculateTopologicalDescriptors(Molecule &mol, MolecularSimilarity &molsim, const std::map< String, int > &descriptor_map) | BALL::QSAR::QSARData | protected
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(std::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(std::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 |
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) | 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, bool resize=1) | BALL::QSAR::QSARData | protected
substance_names_ | BALL::QSAR::QSARData | protected
transformX(std::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 |