# Core ML
numpy==1.26.4
pandas==2.2.3
scipy==1.15.1
scikit-learn==1.6.1

# Graph libraries
torch-geometric==2.6.1
dgl==2.1.0

# Chemistry
rdkit==2024.9.4
biopython==1.85

# Sequence / embedding utils
esm>=1.0.5

# Logging / utils
tqdm==4.67.1
pyyaml==6.0.2
matplotlib==3.10.0
seaborn==0.13.2

# Additional libraries used in code
einops==0.8.0
tensorboard
 pytorch-lightning>=2.2
 statsmodels>=0.14
 tabulate==0.9.0
 pathlib2

# Optional (remove if unused)
graphein==1.7.7
pyaaisc==1.2

# PyTorch must be installed manually
# pip install torch torchvision torchaudio --index-url https://download.pytorch.org/whl/cu124