LICENSE
MANIFEST.in
README.md
setup.py
cypstrate/__init__.py
cypstrate/__main__.py
cypstrate/cypstrate_model.py
cypstrate/version.py
cypstrate.egg-info/PKG-INFO
cypstrate.egg-info/SOURCES.txt
cypstrate.egg-info/dependency_links.txt
cypstrate.egg-info/entry_points.txt
cypstrate.egg-info/requires.txt
cypstrate.egg-info/top_level.txt
cypstrate/data/logo.png
cypstrate/data/logo_hamburg.gif
cypstrate/data/logo_vienna.gif
cypstrate/data/nerdd.yml
cypstrate/maccs_fps/maccs_fps_trainset_1A2.npy
cypstrate/maccs_fps/maccs_fps_trainset_2A6.npy
cypstrate/maccs_fps/maccs_fps_trainset_2B6.npy
cypstrate/maccs_fps/maccs_fps_trainset_2C19.npy
cypstrate/maccs_fps/maccs_fps_trainset_2C8.npy
cypstrate/maccs_fps/maccs_fps_trainset_2C9.npy
cypstrate/maccs_fps/maccs_fps_trainset_2D6.npy
cypstrate/maccs_fps/maccs_fps_trainset_2E1.npy
cypstrate/maccs_fps/maccs_fps_trainset_3A4.npy
cypstrate/models/__init__.py
cypstrate/models/convert.py
cypstrate/models/cyp_consensus_clf.py
cypstrate/models/cyp_nonbinary_scaler.py
cypstrate/models/model_300dim_mol2vec.pkl
cypstrate/models/rdkit_descriptors_used.txt
cypstrate/models/__pycache__/__init__.cpython-38.pyc
cypstrate/models/__pycache__/cyp_consensus_clf.cpython-38.pyc
cypstrate/models/__pycache__/cyp_nonbinary_scaler.cpython-38.pyc
cypstrate/models/best_performance/model_1A2_hard4_RF(rdkit)_RF(morg2)_RF(maccs)_RF(mol2vec).joblib
cypstrate/models/best_performance/model_2A6_hard3_RF(rdkit)_RF(maccs)_RF(mol2vec).joblib
cypstrate/models/best_performance/model_2B6_hard4_RF(rdkit)_RF(morg2)_RF(maccs)_RF(mol2vec).joblib
cypstrate/models/best_performance/model_2C19_hard4_RF(rdkit)_SVM(morg2)_RF(maccs)_RF(mol2vec).joblib
cypstrate/models/best_performance/model_2C8_hard2_RF(morg2)_RF(maccs).joblib
cypstrate/models/best_performance/model_2C9_hard4_RF(rdkit)_SVM(morg2)_RF(maccs)_RF(mol2vec).joblib
cypstrate/models/best_performance/model_2D6_hard4_RF(rdkit)_RF(morg2)_SVM(maccs)_RF(mol2vec).joblib
cypstrate/models/best_performance/model_2E1_hard3_RF(rdkit)_RF(maccs)_SVM(mol2vec).joblib
cypstrate/models/best_performance/model_3A4_hard4_RF(rdkit)_SVM(morg2)_RF(maccs)_SVM(mol2vec).joblib
cypstrate/models/full_coverage/model_1A2_RF_morg2.joblib
cypstrate/models/full_coverage/model_2A6_RF_rdkit.joblib
cypstrate/models/full_coverage/model_2B6_RF_morg2.joblib
cypstrate/models/full_coverage/model_2C19_RF_maccs.joblib
cypstrate/models/full_coverage/model_2C8_RF_maccs.joblib
cypstrate/models/full_coverage/model_2C9_SVM_mol2vec.joblib
cypstrate/models/full_coverage/model_2D6_SVM_rdkit.joblib
cypstrate/models/full_coverage/model_2E1_SVM_morg2.joblib
cypstrate/models/full_coverage/model_3A4_SVM_rdkit.joblib
cypstrate/preprocessing/__init__.py
cypstrate/preprocessing/canonicalize_tautomer.py
cypstrate/preprocessing/cypstrate_preprocessing_pipeline.py
cypstrate/preprocessing/do_smiles_roundtrip.py
tests/__init__.py
tests/conftest.py
tests/test_consistent_predictions.py
tests/test_valid_predictions.py
tests/steps/__init__.py
tests/steps/checks.py
tests/steps/model.py
tests/steps/predictions.py