Installation

Requires Python 3.11 or newer. Java is required for the default PaDEL descriptor backend. A licensed alvaDesc installation is required only when using backend='alvadesc'. The alvaDesc Python wrapper still imports pkg_resources; if that import fails under newer setuptools, either use PaDEL (backend='padel', the default) or install setuptools<82.

Install from PyPI

pip install ecnet

Runtime dependencies (torch, scikit-learn, padelpy, alvadescpy, ecabc) are installed with the package. For custom PyTorch builds (for example GPU wheels), install those first, then install ECNet.

Upgrade

pip install --upgrade ecnet

Install from source

git clone https://github.com/ecrl/ecnet.git
cd ecnet
pip install -e .

Development extras

pip install -e ".[dev]"    # tests, ruff, pre-commit, pip-audit
pip install -e ".[docs]"   # Sphinx + Furo and related tools

See the repository CONTRIBUTING.md for local hooks and checks.