A ligand parameterization package for Amber
Project description
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
- update
versionatpyproject.toml. Eg:0.3.2 - Add and commit the change. Then tag the commit:
git tag 0.3.2 git push origin --tags
gitlab's CI/CD will publish the new version automatically
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