.gitignore
.gitlab-ci.yml
CONTRIBUTING.md
LICENSE
README.md
requirements.txt
setup.py
images/cc_signatures.jpg
notebook/AID_411_SMILES.csv
notebook/foodb_repr.csv
notebook/signaturizer.ipynb
script/test
signaturizer/__init__.py
signaturizer/exporter.py
signaturizer/signaturizer.py
signaturizer.egg-info/PKG-INFO
signaturizer.egg-info/SOURCES.txt
signaturizer.egg-info/dependency_links.txt
signaturizer.egg-info/not-zip-safe
signaturizer.egg-info/requires.txt
signaturizer.egg-info/top_level.txt
tests/__init__.py
tests/helper.py
tests/test_exporter.py
tests/test_signaturizer.py
tests/data/pred.npy
tests/data/A1/saved_model.pb
tests/data/A1/variables/variables.data-00000-of-00001
tests/data/A1/variables/variables.index
tests/data/B1/saved_model.pb
tests/data/B1/variables/variables.data-00000-of-00001
tests/data/B1/variables/variables.index
tests/data/models/applicability_pred.npy
tests/data/models/smiles_pred.npy
tests/data/models/applicability/applicabilitypredictor.h5
tests/data/models/smiles/smilespred.h5