requirements.txt

absl-py==2.1.0
annotated-types==0.7.0
certifi==2024.8.30
charset-normalizer==3.3.2
cloudpickle==3.0.0
contourpy==1.3.0
cycler==0.12.1
dgl==2.2.1
dgllife==0.3.2
filelock==3.16.0
fonttools==4.53.1
fsspec==2024.9.0
future==1.0.0
grpcio==1.66.1
hyperopt==0.2.7
idna==3.8
importlib_metadata==8.5.0
importlib_resources==6.4.5
Jinja2==3.1.4
joblib==1.4.2
kiwisolver==1.4.7
Markdown==3.7
MarkupSafe==2.1.5
matplotlib==3.9.2
mpmath==1.3.0
networkx==3.2.1
numpy==2.0.2
packaging==24.1
pandas==2.2.2
pillow==10.4.0
pip==24.2
protobuf==5.28.1
psutil==6.0.0
py4j==0.10.9.7
pyaml==24.7.0
pydantic==2.9.1
pydantic_core==2.23.3
pyparsing==3.1.4
python-dateutil==2.9.0.post0
pytz==2024.2
PyYAML==6.0.2
rdkit==2024.3.5
requests==2.32.3
scikit-learn==1.5.2
scikit-optimize==0.10.2
scipy==1.13.1
setuptools==70.0.0
six==1.16.0
sympy==1.13.2
tensorboard==2.17.1
tensorboard-data-server==0.7.2
threadpoolctl==3.5.0
torch==2.3.0
torchdata==0.8.0
tqdm==4.66.5
typing_extensions==4.12.2
tzdata==2024.1
urllib3==2.2.2
Werkzeug==3.0.4
wheel==0.44.0
zipp==3.20.1