# PyTorch with CUDA 13.0 index (works on both CPU and GPU instances)
--index-url https://download.pytorch.org/whl/cu130
--extra-index-url https://pypi.org/simple/
torch==2.11.0

# Data handling (pandas <3.0 due to breaking changes)
pandas==2.3.3
awswrangler==3.15.1
joblib==1.5.3

# ML packages
lightgbm==4.6.0

# Chemistry packages
chemprop==2.2.2
rdkit==2026.3.1

# Model interpretability
shap==0.51.0
