# Workbench training image — pytorch_chem flavor (PyTorch / ChemProp models).
# `workbench-bridges==0.2.10` is retained for backward compatibility with
# existing deployed-endpoint model bundles; drop in a future image rev once
# no production endpoint references workbench_bridges.

# 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

workbench[modeling]>=0.8.339
workbench-bridges==0.2.10

# Framework-specific
chemprop==2.2.2

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