Metadata-Version: 2.4
Name: ligandparam
Version: 0.3.3
Summary: A ligand parameterization package for Amber
Author-email: Zeke Piskulich <piskulichz@gmail.com>
License: MIT
Project-URL: Homepage, https://github.com/piskulichz/ligandparam
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.6
Description-Content-Type: text/markdown
Requires-Dist: numpy<2
Requires-Dist: pandas
Requires-Dist: requests
Requires-Dist: MDAnalysis>2.7.0
Requires-Dist: pathlib
Requires-Dist: parmed
Requires-Dist: ase
Provides-Extra: ml
Requires-Dist: deepmd-kit; extra == "ml"
Requires-Dist: tensorflow; extra == "ml"
Requires-Dist: tblite; extra == "ml"
Provides-Extra: misc
Requires-Dist: openbabel; extra == "misc"
Provides-Extra: docs
Requires-Dist: sphinx; extra == "docs"
Requires-Dist: sphinx_rtd_theme; extra == "docs"
Provides-Extra: all
Requires-Dist: ligandparam[ml]; extra == "all"
Requires-Dist: ligandparam[misc]; extra == "all"
Requires-Dist: ligandparam[docs]; extra == "all"

# 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
