Ligand Parametrization

Overview

This is a Python package designed to provide a simple workflow for ligand parameterization. It automates many of the key features encountered by users, including...

Documentation

The online documentation is located here: https://ligandparam.readthedocs.io/en/latest/

Developing

Releasing a new version

1. update version at pyproject.toml. Eg: 0.3.2
2. Add and commit the change. Then tag the commit: git tag 0.3.2
3. git push origin --tags

gitlab's CI/CD will publish the new version automatically