requirements.txt

--extra-index-url https://download.pytorch.org/whl/cpu
torch==2.14.1+cpu
torchvision==0.29.1+cpu
torch-geometric==2.8.1
rdkit==2026.9.1
scikit-learn==1.7.2
pandas==2.3.3
pyyaml==6.0.3
tensorboard==2.21.0
matplotlib==3.10.9
seaborn==0.13.2
fastapi>=0.110.0
uvicorn>=0.30.0
httpx>=0.27.0
pytest==9.1.1
plotly>=5.18.0
py3Dmol>=2.0.0