requirements.txt

appdirs==1.4.4
asttokens==2.2.1
backcall==0.2.0
backports.functools-lru-cache==1.6.4
blessed==1.20.0
Bottleneck==1.3.5
brotlipy==0.7.0
certifi==2022.12.7
cffi==1.15.1
charset-normalizer==2.0.4
click==8.1.3
contourpy==1.0.7
cryptography==39.0.1
cycler==0.11.0
debugpy==1.5.1
decorator==5.1.1
docker-pycreds==0.4.0
entrypoints==0.4
executing==1.2.0
fonttools==4.39.2
fuzzywuzzy==0.18.0
gitdb==4.0.10
GitPython==3.1.31
gpustat==1.0.0
idna==3.4
ipykernel==6.15.0
ipython==8.11.0
jedi==0.18.2
Jinja2==3.1.2
joblib==1.2.0
jupyter-client==7.3.4
jupyter_core==5.3.0
kiwisolver==1.4.4
llvmlite==0.39.1
MarkupSafe==2.1.1
matplotlib==3.7.1
matplotlib-inline==0.1.6
mkl-fft==1.3.1
mkl-random==1.2.2
mkl-service==2.4.0
nest-asyncio==1.5.6
networkx==2.8.4
numba==0.56.4
numexpr==2.8.4
numpy==1.23.5
nvidia-ml-py==11.495.46
packaging==23.0
pandas==1.5.3
parso==0.8.3
pathtools==0.1.2
pexpect==4.8.0
pickleshare==0.7.5
Pillow==9.4.0
pip==23.0.1
platformdirs==3.1.1
pooch==1.4.0
prompt-toolkit==3.0.38
protobuf==4.22.1
psutil==5.9.0
ptyprocess==0.7.0
pure-eval==0.2.2
pycparser==2.21
Pygments==2.14.0
pynndescent==0.5.8
pyOpenSSL==23.0.0
pyparsing==3.0.9
PySocks==1.7.1
PyTDC==0.3.9
python-dateutil==2.8.2
pytz==2022.7
PyYAML==6.0
pyzmq==23.2.0
rdkit-pypi==2022.9.5
requests==2.28.1
scikit-learn==1.2.2
scipy==1.10.0
seaborn==0.12.2
sentry-sdk==1.17.0
setproctitle==1.3.2
setuptools==65.6.3
six==1.16.0
smmap==5.0.0
stack-data==0.6.2
threadpoolctl==3.1.0
torch==1.12.1
torch-cluster==1.6.0
torch-geometric==2.2.0
torch-scatter==2.1.0
torch-sparse==0.6.16
torchaudio==0.12.1
torchvision==0.13.1
tornado==6.1
tqdm==4.64.1
traitlets==5.9.0
typing_extensions==4.5.0
umap-learn==0.5.3
urllib3==1.26.14
wandb==0.14.0
wcwidth==0.2.6
wheel==0.38.4