BindFlow

|logo|

.. list-table:: :widths: 12 35

* - **Documentation**
  - |docs|
* - **Source Code**
  - |github|
* - **Build**
  - |pypi-version|
* - **Python Versions**
  - |pyversions|
* - **Dependencies**
  - |rdkit|
* - **License**
  - |license|

Description

BindFlow is a snakemake-based workflow for ABFE calculations using GROMACS.

Documentation

The installation instructions, documentation and tutorials can be found online on ReadTheDocs <https://bindflow.readthedocs.io/en/latest/>_.

Issues

If you have found a bug, please open an issue on the GitHub Issues <https://github.com/ale94mleon/BindFlow/issues>_.

Discussion

If you have questions on how to use BindFlow, or if you want to give feedback or share ideas and new features, please head to the GitHub Discussions <https://github.com/ale94mleon/BindFlow/discussions>_.

Citing BindFlow

Please refer to the citation page <https://BindFlow.readthedocs.io/en/latest/source/citations.html>__ on the documentation.

Funding

This project received funding from Marie Skłodowska-Curie Actions <https://cordis.europa.eu/project/id/860592>. It was developed in the Computational Biophysics Group <https://biophys.uni-saarland.de/> of Saarland University <https://www.uni-saarland.de/en/home.html>__.

Acknowledgment

This project was forked from ABFE_workflow <https://github.com/bigginlab/ABFE_workflow>__.

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