# Requirements for Molecule Generation. Largely based on GenMol: https://github.com/NVIDIA-Digital-Bio/genmol/blob/main/env/requirements.txt
# Optional heavyweight install via setuptools extra: pip install "xlm-core[molgen]"
# Lightweight SAFE stack without Biomemo: pip install "xlm-core[safe]"
# bionemo sub-packages
bionemo-moco>=0.0.2.1

# external dependencies
#torch==2.6.0
#numpy==1.26.4
jaxtyping>=0.2.34
pot>=0.9.5
# scikit-learn==1.2.2 install this after due to soft bionemo-moco conflict
einops
pandas
safe-mol==0.1.14
datamol  # BracketSAFEConverter in xlm.tasks.safe_molgen uses datamol with safe.converter.SAFEConverter
pytdc==0.4.1
easydict
openbabel-wheel==3.1.1.22
rdkit
# PyTorch FCD backend (import path: fcd_torch); PyPI distribution is hyphenated:
fcd-torch
fcd
transformers==4.57.1 # other versions may not work.
setuptools<82.0.0
#numpy==1.26.4