Index

A

assign_stereochemistry() (in module proqsar.Data.Standardizer)

C

calculate_missing_percent() (proqsar.Preprocessor.Clean.missing_handler.MissingHandler static method) canonicalize_tautomer() (in module proqsar.Data.Standardizer)

compare_multivariate_methods() (proqsar.Preprocessor.Outlier.multivariate_outliers.MultivariateOutliersHandler static method) compare_univariate_methods() (proqsar.Preprocessor.Outlier.univariate_outliers.UnivariateOutliersHandler static method)

D

DuplicateHandler (class in proqsar.Preprocessor.Clean.duplicate_handler)

F

FeatureSelector (class in proqsar.Model.FeatureSelector.feature_selector) fit() (proqsar.Data.Splitter.data_splitter.Splitter method) (proqsar.Model.FeatureSelector.feature_selector.FeatureSelector method) (proqsar.Model.ModelDeveloper.model_developer.ModelDeveloper method) (proqsar.Preprocessor.Clean.duplicate_handler.DuplicateHandler method) (proqsar.Preprocessor.Clean.low_variance_handler.LowVarianceHandler method) (proqsar.Preprocessor.Clean.missing_handler.MissingHandler method) (proqsar.Preprocessor.Clean.rescaler.Rescaler method) (proqsar.Preprocessor.Outlier.kbin_handler.KBinHandler method) (proqsar.Preprocessor.Outlier.multivariate_outliers.MultivariateOutliersHandler method) (proqsar.Preprocessor.Outlier.univariate_outliers.ImputationHandler method) (proqsar.Preprocessor.Outlier.univariate_outliers.IQRHandler method) (proqsar.Preprocessor.Outlier.univariate_outliers.UnivariateOutliersHandler method) (proqsar.Preprocessor.Outlier.univariate_outliers.WinsorHandler method)

fit_transform() (proqsar.Model.FeatureSelector.feature_selector.FeatureSelector method) (proqsar.Preprocessor.Clean.duplicate_handler.DuplicateHandler method) (proqsar.Preprocessor.Clean.low_variance_handler.LowVarianceHandler method) (proqsar.Preprocessor.Clean.missing_handler.MissingHandler method) (proqsar.Preprocessor.Clean.rescaler.Rescaler method) (proqsar.Preprocessor.Outlier.kbin_handler.KBinHandler method) (proqsar.Preprocessor.Outlier.multivariate_outliers.MultivariateOutliersHandler method) (proqsar.Preprocessor.Outlier.univariate_outliers.ImputationHandler method) (proqsar.Preprocessor.Outlier.univariate_outliers.IQRHandler method) (proqsar.Preprocessor.Outlier.univariate_outliers.UnivariateOutliersHandler method) (proqsar.Preprocessor.Outlier.univariate_outliers.WinsorHandler method) fragments_remover() (in module proqsar.Data.Standardizer)

G

get_best_params() (proqsar.Model.Optimizer.optimizer.Optimizer method)

get_best_score() (proqsar.Model.Optimizer.optimizer.Optimizer method)

I

ImputationHandler (class in proqsar.Preprocessor.Outlier.univariate_outliers)

IQRHandler (class in proqsar.Preprocessor.Outlier.univariate_outliers)

K

KBinHandler (class in proqsar.Preprocessor.Outlier.kbin_handler)

L

LowVarianceHandler (class in proqsar.Preprocessor.Clean.low_variance_handler)

M

MissingHandler (class in proqsar.Preprocessor.Clean.missing_handler) ModelDeveloper (class in proqsar.Model.ModelDeveloper.model_developer) module proqsar.Data.Splitter.data_splitter proqsar.Data.Standardizer proqsar.infer.Inference proqsar.Model.FeatureSelector.feature_selector proqsar.Model.ModelDeveloper.model_developer proqsar.Model.Optimizer.optimizer proqsar.Preprocessor.Clean.duplicate_handler proqsar.Preprocessor.Clean.low_variance_handler proqsar.Preprocessor.Clean.missing_handler proqsar.Preprocessor.Clean.rescaler proqsar.Preprocessor.Outlier.kbin_handler proqsar.Preprocessor.Outlier.multivariate_outliers proqsar.Preprocessor.Outlier.univariate_outliers

MultivariateOutliersHandler (class in proqsar.Preprocessor.Outlier.multivariate_outliers)

N

normalize_molecule() (in module proqsar.Data.Standardizer)

O

optimize() (proqsar.Model.Optimizer.optimizer.Optimizer method)

Optimizer (class in proqsar.Model.Optimizer.optimizer)

P

predict() (proqsar.Model.ModelDeveloper.model_developer.ModelDeveloper method) proqsar.Data.Splitter.data_splitter module proqsar.Data.Standardizer module proqsar.infer.Inference module proqsar.Model.FeatureSelector.feature_selector module proqsar.Model.ModelDeveloper.model_developer module proqsar.Model.Optimizer.optimizer module

proqsar.Preprocessor.Clean.duplicate_handler module proqsar.Preprocessor.Clean.low_variance_handler module proqsar.Preprocessor.Clean.missing_handler module proqsar.Preprocessor.Clean.rescaler module proqsar.Preprocessor.Outlier.kbin_handler module proqsar.Preprocessor.Outlier.multivariate_outliers module proqsar.Preprocessor.Outlier.univariate_outliers module

R

reionize_charges() (in module proqsar.Data.Standardizer)

remove_hydrogens_and_sanitize() (in module proqsar.Data.Standardizer) Rescaler (class in proqsar.Preprocessor.Clean.rescaler)

S

salts_remover() (in module proqsar.Data.Standardizer) select_features_by_variance() (proqsar.Preprocessor.Clean.low_variance_handler.LowVarianceHandler static method) set_fit_request() (proqsar.Data.Splitter.data_splitter.Splitter method) (proqsar.Model.FeatureSelector.feature_selector.FeatureSelector method) (proqsar.Model.ModelDeveloper.model_developer.ModelDeveloper method) (proqsar.Preprocessor.Clean.duplicate_handler.DuplicateHandler method) (proqsar.Preprocessor.Clean.low_variance_handler.LowVarianceHandler method) (proqsar.Preprocessor.Clean.missing_handler.MissingHandler method) (proqsar.Preprocessor.Clean.rescaler.Rescaler method) (proqsar.Preprocessor.Outlier.kbin_handler.KBinHandler method) (proqsar.Preprocessor.Outlier.multivariate_outliers.MultivariateOutliersHandler method) (proqsar.Preprocessor.Outlier.univariate_outliers.UnivariateOutliersHandler method) set_params() (proqsar.Model.FeatureSelector.feature_selector.FeatureSelector method) (proqsar.Model.ModelDeveloper.model_developer.ModelDeveloper method) set_predict_request() (proqsar.Model.ModelDeveloper.model_developer.ModelDeveloper method)

set_transform_request() (proqsar.Model.FeatureSelector.feature_selector.FeatureSelector method) (proqsar.Preprocessor.Clean.duplicate_handler.DuplicateHandler method) (proqsar.Preprocessor.Clean.low_variance_handler.LowVarianceHandler method) (proqsar.Preprocessor.Clean.missing_handler.MissingHandler method) (proqsar.Preprocessor.Clean.rescaler.Rescaler method) (proqsar.Preprocessor.Outlier.kbin_handler.KBinHandler method) (proqsar.Preprocessor.Outlier.multivariate_outliers.MultivariateOutliersHandler method) (proqsar.Preprocessor.Outlier.univariate_outliers.UnivariateOutliersHandler method) setting() (proqsar.Preprocessor.Clean.rescaler.Rescaler method) smiles2mol() (proqsar.Data.Standardizer.SMILESStandardizer static method) SMILESStandardizer (class in proqsar.Data.Standardizer) Splitter (class in proqsar.Data.Splitter.data_splitter) standardize_dict_smiles() (proqsar.Data.Standardizer.SMILESStandardizer method) standardize_mol() (proqsar.Data.Standardizer.SMILESStandardizer method) standardize_smiles() (proqsar.Data.Standardizer.SMILESStandardizer method)

T

transform() (proqsar.Model.FeatureSelector.feature_selector.FeatureSelector method) (proqsar.Preprocessor.Clean.duplicate_handler.DuplicateHandler method) (proqsar.Preprocessor.Clean.low_variance_handler.LowVarianceHandler method) (proqsar.Preprocessor.Clean.missing_handler.MissingHandler method) (proqsar.Preprocessor.Clean.rescaler.Rescaler method) (proqsar.Preprocessor.Outlier.kbin_handler.KBinHandler method) (proqsar.Preprocessor.Outlier.multivariate_outliers.MultivariateOutliersHandler method) (proqsar.Preprocessor.Outlier.univariate_outliers.ImputationHandler method) (proqsar.Preprocessor.Outlier.univariate_outliers.IQRHandler method) (proqsar.Preprocessor.Outlier.univariate_outliers.UnivariateOutliersHandler method) (proqsar.Preprocessor.Outlier.univariate_outliers.WinsorHandler method)

U

uncharge_molecule() (in module proqsar.Data.Standardizer)

UnivariateOutliersHandler (class in proqsar.Preprocessor.Outlier.univariate_outliers)

V

variance_threshold_analysis() (proqsar.Preprocessor.Clean.low_variance_handler.LowVarianceHandler static method)

W

WinsorHandler (class in proqsar.Preprocessor.Outlier.univariate_outliers)