# Framework extras for pytorch_chem/training — workbench + bridges live in
# the Dockerfile (auto-extracted from pyproject.toml + ARG-driven version pin).

# 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

chemprop==2.2.2

# Model interpretability (used by chemprop SHAP utilities)
shap==0.51.0
