Installation

Prerequisites

• Python 3.10 or newer

Install from PyPI

pip install graphchem

Install from source

git clone https://github.com/ecrl/graphchem
cd graphchem
python -m pip install .

Platform-specific dependencies

If installation fails for RDKit, PyTorch, or PyTorch Geometric, follow the vendor install guides:

• RDKit

• PyTorch

• PyTorch Geometric

Development extras

python -m pip install -e ".[dev]"
python -m pip install -e ".[docs]"