DEPENDENCIES.md

GOLLuM Dependencies

This file documents how to set up the GOLLuM environment for development or reproduction.

📦 Requirements (pip)

For pip users, you can install all required packages with:

pip install -r requirements.txt
pip install --no-deps rxnfp

🧪 Reproducible Conda Environment

For a fully reproducible environment using conda:

conda env create -f environment.yaml
conda activate gollum
pip install --no-deps rxnfp

Notes

• torch is installed via pip for CUDA compatibility
• rdkit works from pip in this setup
• rxnfp is installed with --no-deps to avoid conflicts