LICENSE
MANIFEST.in
README.md
README_pypi.md
extra-requirements.txt
pyproject.toml
setup.cfg
setup.py
src/deepmol/__init__.py
src/deepmol.egg-info/PKG-INFO
src/deepmol.egg-info/SOURCES.txt
src/deepmol.egg-info/dependency_links.txt
src/deepmol.egg-info/not-zip-safe
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src/deepmol/base/__init__.py
src/deepmol/base/_serializer.py
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src/deepmol/compound_featurization/__init__.py
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src/deepmol/compound_featurization/_mhfp.py
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src/deepmol/compound_featurization/nc_mfp_generator.py
src/deepmol/compound_featurization/neural_npfp_generator.py
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src/deepmol/compound_featurization/one_hot_encoder.py
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src/deepmol/compound_featurization/similarity_matrix.py
src/deepmol/compound_featurization/mol2vec_models/model_300dim.pkl
src/deepmol/compound_featurization/nc_mfp/Fingerprint_representation_step.py
src/deepmol/compound_featurization/nc_mfp/Fragment_identifying_step.py
src/deepmol/compound_featurization/nc_mfp/Fragment_list_generation_step.py
src/deepmol/compound_featurization/nc_mfp/Preprocessing_step.py
src/deepmol/compound_featurization/nc_mfp/SFCP_assigning_step.py
src/deepmol/compound_featurization/nc_mfp/Scaffold_matching_step.py
src/deepmol/compound_featurization/nc_mfp/__init__.py
src/deepmol/compound_featurization/nc_mfp/generate_database.py
src/deepmol/compound_featurization/nc_mfp/identify_smarts_fragmets.py
src/deepmol/compound_featurization/nc_mfp/databases/All_Optimized_Scaffold_List.txt
src/deepmol/compound_featurization/nc_mfp/databases/ncdb/final_label.pickle
src/deepmol/compound_featurization/nc_mfp/databases/ncdb/fragment_dic.pickle
src/deepmol/compound_featurization/neural_npfp/__init__.py
src/deepmol/compound_featurization/neural_npfp/ae_cv0.pt
src/deepmol/compound_featurization/neural_npfp/aux_cv0.pt
src/deepmol/compound_featurization/neural_npfp/baseline_cv0.pt
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src/deepmol/datasets/datasets.py
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src/deepmol/encoders/label_encoder.py
src/deepmol/encoders/label_one_hot_encoder.py
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src/deepmol/evaluator/evaluator.py
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src/deepmol/feature_importance/shap_values.py
src/deepmol/feature_selection/__init__.py
src/deepmol/feature_selection/base_feature_selector.py
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src/deepmol/imbalanced_learn/_utils.py
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src/deepmol/models/__init__.py
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src/deepmol/models/atmol/atmol.py
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src/deepmol/models/atmol/encoder_gat.py
src/deepmol/models/atmol/main_clr_downstream.py
src/deepmol/models/atmol/model_clr_downstream.py
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src/deepmol/unsupervised/__init__.py
src/deepmol/unsupervised/base_unsupervised.py
src/deepmol/unsupervised/umap.py
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src/deepmol/utils/errors.py
src/deepmol/utils/utils.py