LICENSE
README.md
pyproject.toml
src/__init__.py
src/setup.py
src/grape_chem/__init__.py
src/grape_chem.egg-info/PKG-INFO
src/grape_chem.egg-info/SOURCES.txt
src/grape_chem.egg-info/dependency_links.txt
src/grape_chem.egg-info/top_level.txt
src/grape_chem/analysis/__init__.py
src/grape_chem/analysis/_classyfire.py
src/grape_chem/analysis/summarize.py
src/grape_chem/datasets/FreeSolv_dataset.py
src/grape_chem/datasets/QM9_dataset.py
src/grape_chem/datasets/__init__.py
src/grape_chem/datasets/jean_claude_bradley_double_plus.py
src/grape_chem/datasets/logP_dataset.py
src/grape_chem/models/AFP_gnn.py
src/grape_chem/models/DMPNN_gnn.py
src/grape_chem/models/MEGNet_gnn.py
src/grape_chem/models/MPNN_gnn.py
src/grape_chem/models/Weave_gnn.py
src/grape_chem/models/__init__.py
src/grape_chem/models/test_models.py
src/grape_chem/plots/__init__.py
src/grape_chem/plots/analysis_plots.py
src/grape_chem/plots/pca_plot.py
src/grape_chem/plots/post_plots.py
src/grape_chem/plots/tSNE.py
src/grape_chem/plots/williamsplot.py
src/grape_chem/splits/__init__.py
src/grape_chem/splits/butina_splits.py
src/grape_chem/utils/__init__.py
src/grape_chem/utils/data.py
src/grape_chem/utils/feature_func.py
src/grape_chem/utils/featurizer.py
src/grape_chem/utils/model_utils.py
src/grape_chem/utils/opt_utils.py
src/grape_chem/utils/plot_utils.py
src/grape_chem/utils/split_utils.py