BALL 1.5.0
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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::QSARDataprotected
calculateTopologicalDescriptors(Molecule &mol, MolecularSimilarity &molsim, const std::map< String, int > &descriptor_map)BALL::QSAR::QSARDataprotected
centerData(bool center_Y=0)BALL::QSAR::QSARData
checkActivityIDs(std::multiset< int > &act, int no_properties)BALL::QSAR::QSARDataprotected
checkforDiscreteY() constBALL::QSAR::QSARData
checkforDiscreteY(const char *file, std::multiset< int > &activity_IDs) constBALL::QSAR::QSARData
class_names_BALL::QSAR::QSARDataprotected
ClassificationValidationBALL::QSAR::QSARDatafriend
column_names_BALL::QSAR::QSARDataprotected
data_folder_BALL::QSAR::QSARDataprotected
descriptor_matrix_BALL::QSAR::QSARDataprotected
descriptor_transformations_BALL::QSAR::QSARDataprotected
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) constBALL::QSAR::QSARData
FeatureSelectionBALL::QSAR::QSARDatafriend
FitModelBALL::QSAR::QSARDatafriend
generateExternalSet(double fraction) constBALL::QSAR::QSARData
getActivity(int s) constBALL::QSAR::QSARData
getNoDescriptors() constBALL::QSAR::QSARData
getNoResponseVariables() constBALL::QSAR::QSARData
getNoSubstances() constBALL::QSAR::QSARData
getSimilarDescriptors(int descriptor_ID, double correlation, std::list< std::pair< uint, String > > &similar_descriptor_IDs) constBALL::QSAR::QSARData
getSubstance(int s) constBALL::QSAR::QSARData
getSubstanceNames() constBALL::QSAR::QSARData
insertSubstance(const QSARData *source, int s, bool backtransformation=0)BALL::QSAR::QSARDataprotected
invalidDescriptors_BALL::QSAR::QSARDataprotected
invalidSubstances_BALL::QSAR::QSARDataprotected
isDataCentered() constBALL::QSAR::QSARData
isResponseCentered() constBALL::QSAR::QSARData
manipulateY(std::vector< String > v)BALL::QSAR::QSARData
manipulateY(String v)BALL::QSAR::QSARData
ModelBALL::QSAR::QSARDatafriend
partitionInputData(int p)BALL::QSAR::QSARData
printMatrix(const VMatrix &mat, std::ostream &out) constBALL::QSAR::QSARDataprotected
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::QSARDataprotected
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
RegressionValidationBALL::QSAR::QSARDatafriend
removeHighlyCorrelatedCompounds(double &compound_cor_threshold, double &feature_cor_threshold)BALL::QSAR::QSARData
removeInvalidDescriptors(std::multiset< int > &invalidDescriptors)BALL::QSAR::QSARDataprotected
removeInvalidSubstances(std::multiset< int > &inv)BALL::QSAR::QSARDataprotected
saveToFile(string filename) constBALL::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::QSARDataprotected
substance_names_BALL::QSAR::QSARDataprotected
transformX(std::vector< String > v)BALL::QSAR::QSARData
ValidationBALL::QSAR::QSARDatafriend
Y_BALL::QSAR::QSARDataprotected
y_transformations_BALL::QSAR::QSARDataprotected
~QSARData()BALL::QSAR::QSARData