LICENSE.txt
MANIFEST.in
README.md
setup.cfg
setup.py
fluoriclogppka/__init__.py
fluoriclogppka.egg-info/PKG-INFO
fluoriclogppka.egg-info/SOURCES.txt
fluoriclogppka.egg-info/dependency_links.txt
fluoriclogppka.egg-info/requires.txt
fluoriclogppka.egg-info/top_level.txt
fluoriclogppka/data/pKa_Prediction_Starting_data_2024.01.25.csv
fluoriclogppka/ml_part/__init__.py
fluoriclogppka/ml_part/constants.py
fluoriclogppka/ml_part/exceptions.py
fluoriclogppka/ml_part/data_preparation/__init__.py
fluoriclogppka/ml_part/data_preparation/smiles_to_features.py
fluoriclogppka/ml_part/inference/__init__.py
fluoriclogppka/ml_part/inference/inference.py
fluoriclogppka/ml_part/models_weights/h2o_models/logP/all_molecules(without_angle_feature)_without_outliers/StackedEnsemble_BestOfFamily_3_AutoML_2_20240208_214951
fluoriclogppka/ml_part/models_weights/h2o_models/logP/all_molecules(without_angle_feature)_without_outliers/StackedEnsemble_BestOfFamily_5_AutoML_1_20240208_212954
fluoriclogppka/ml_part/models_weights/h2o_models/pKa/acid_molecules(without_angle_feature)_without_outliers/DeepLearning_grid_2_AutoML_4_20240213_102321_model_43
fluoriclogppka/ml_part/models_weights/h2o_models/pKa/amine_molecules(without_angle_feature)_without_outliers/StackedEnsemble_BestOfFamily_5_AutoML_3_20240213_92029
fluoriclogppka/ml_part/services/__init__.py
fluoriclogppka/ml_part/services/features.py
fluoriclogppka/ml_part/services/h2o_service.py
fluoriclogppka/ml_part/services/molecule_2d_features_service.py
fluoriclogppka/ml_part/services/molecule_3d_features_service.py
fluoriclogppka/ml_part/services/mordred_features_service.py
fluoriclogppka/ml_part/services/utils.py
fluoriclogppka/ml_part/services/utils_logP.py
fluoriclogppka/ml_part/services/utils_pKa.py