requirements.txt

aiofiles==22.1.0
aiohttp==3.8.3
aiosignal==1.2.0
anyio==3.6.2
ase==3.22.1
asttokens==2.1.0
async-timeout==4.0.2
attrs==22.1.0
backcall==0.2.0
cffi==1.15.1
charset-normalizer==2.1.1
cli-exit-tools==1.2.3.2
click==8.1.3
colorama==0.4.6
contourpy==1.0.6
cssselect==1.2.0
cycler==0.11.0
debugpy==1.6.3
decorator==5.1.1
dill==0.3.4
entrypoints==0.4
executing==1.2.0
fastapi==0.86.0
fastapi-versioning==0.10.0
fastjsonschema==2.16.2
fonttools==4.38.0
frozenlist==1.3.1
gain @ git+https://github.com/gaojiuli/gain/@2c8160c92943837613a773f681fb190a8c434bb2
idna==3.4
ipykernel==6.17.0
ipython==8.6.0
jedi==0.18.1
joblib==1.2.0
jsonschema==4.17.0
jupyter_client==7.4.4
jupyter_core==4.11.2
kaleido==0.2.1
kiwisolver==1.4.4
lib-detect-testenv==2.0.2.2
lxml==4.9.1
matplotlib==3.6.3
matplotlib-inline==0.1.6
multidict==6.0.2
multiprocess==0.70.12.2
nbformat==5.7.0
nest-asyncio==1.5.6
numpy==1.23.4
packaging==21.3
pandas==1.5.1
parso==0.8.3
patsy==0.5.3
pickleshare==0.7.5
Pillow==9.3.0
plotly==5.11.0
prompt-toolkit==3.0.31
psutil==5.9.3
pure-eval==0.2.2
pycparser==2.21
pydantic==1.10.2
Pygments==2.13.0
pyparsing==3.0.9
pyquery==1.4.3
pyrsistent==0.19.1
python-dateutil==2.8.2
pytz==2022.6
pywin32==304
pyzmq==24.0.1
rdkit==2022.9.1
scikit-learn==1.1.3
scipy==1.9.3
seaborn==0.12.2
six==1.16.0
sklearn==0.0
sniffio==1.3.0
stack-data==0.6.0
starlette==0.20.4
statsmodels==0.13.5
tabulate==0.9.0
tenacity==8.1.0
threadpoolctl==3.1.0
tornado==6.2
tqdm==4.64.1
traitlets==5.5.0
typing_extensions==4.4.0
wcwidth==0.2.5
WMI==1.5.1
wrapt==1.14.1
wrapt-timeout-decorator==1.3.12.2
-e git+https://github.com/grimme-lab/xtb-python.git@333542176d7bee78a0137690c8c6d83794e8ef6a#egg=xtb_python
yarl==1.8.1