# This file is used to install the required packages for the PyTorch Training Docker image.
# Using PyTorch CUDA 13.0 index (matches our Base Training image)
--index-url https://download.pytorch.org/whl/cu130
--extra-index-url https://pypi.org/simple/
torch==2.9.1
pandas==2.3.3
awswrangler==3.14.0
lightgbm==4.6.0
mapie==1.2.0
joblib==1.5.3
chemprop==2.2.1   # Message Passing Neural Networks for molecular property prediction
rdkit==2025.9.3   # Cheminformatics toolkit for SMILES processing
