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