LICENSE
README.md
pyproject.toml
setup.py
pka_predictor/__init__.py
pka_predictor/main.py
pka_predictor/predict.py
pka_predictor/Baseline_Models/__init__.py
pka_predictor/GNN/GNN.py
pka_predictor/GNN/__init__.py
pka_predictor/GNN/argParser.py
pka_predictor/GNN/change_ionization.py
pka_predictor/GNN/extract.py
pka_predictor/GNN/featurizer.py
pka_predictor/GNN/hyper_tune.py
pka_predictor/GNN/hyperoptimize.py
pka_predictor/GNN/main.py
pka_predictor/GNN/plot_and_print.py
pka_predictor/GNN/predict.py
pka_predictor/GNN/prepare_set.py
pka_predictor/GNN/split_train_test_by_TC.py
pka_predictor/GNN/train.py
pka_predictor/GNN/train_pKa_predictor.py
pka_predictor/GNN/usage.py
pka_predictor/GNN/utils.py
pka_predictor/Model/__init__.py
pka_predictor/MolGpKa_retrained/__init__.py
pka_predictor/MolGpKa_retrained/predict_pka.py
pka_predictor/MolGpKa_retrained/prepare_dataset_graph.py
pka_predictor/MolGpKa_retrained/protonate.py
pka_predictor/MolGpKa_retrained/train_graph.py
pka_predictor/MolGpKa_retrained/utils/__init__.py
pka_predictor/MolGpKa_retrained/utils/descriptor.py
pka_predictor/MolGpKa_retrained/utils/gcn_conv.py
pka_predictor/MolGpKa_retrained/utils/inits.py
pka_predictor/MolGpKa_retrained/utils/ionization_group.py
pka_predictor/MolGpKa_retrained/utils/net.py
pka_predictor_moitessier.egg-info/PKG-INFO
pka_predictor_moitessier.egg-info/SOURCES.txt
pka_predictor_moitessier.egg-info/dependency_links.txt
pka_predictor_moitessier.egg-info/entry_points.txt
pka_predictor_moitessier.egg-info/requires.txt
pka_predictor_moitessier.egg-info/top_level.txt