.gitignore
CODEOWNERS
CONTRIBUTING.md
LICENSE
Makefile
README.md
conftest.py
pytest.ini
requirements.txt
setup.py
data/README.txt
data/examples/HIV.csv
data/examples/Lipophilicity.csv
data/examples/SAMPL.csv
data/examples/delaney-processed.csv
doc/index.html
doc/log_p_parity_plot.png
doc/search.js
doc/xtbf.html
doc/xtbf/parsers.html
doc/xtbf/shortcuts.html
smal/__init__.py
smal/all.py
smal/cluster.py
smal/config.py
smal/descriptors.py
smal/example_datasets.py
smal/fingerprint.py
smal/io.py
smal/mol_edit.py
smal/mol_standardizer.py
smal/viz.py
xtbf/__init__.py
xtbf/dc_featurizer.py
xtbf/parsers.py
xtbf/shortcuts.py
xtbf.egg-info/PKG-INFO
xtbf.egg-info/SOURCES.txt
xtbf.egg-info/dependency_links.txt
xtbf.egg-info/requires.txt
xtbf.egg-info/top_level.txt