bindflow 0.13.0.post24
A snakemake-based workflow for binding free energy calculations using GROMACS.
Requires Python: <3.11,>=3.8
Keywords: science, chemistry, biology, drug-design

BindFlow
========

|logo|

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


    * - **Source Code**
      - |github|
    * - **License**
      - |license|
    * - **Dependencies**
      - |rdkit|


Description
-----------

**BindFlow** is a 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/bindlfow/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>`__.

..  |logo|  image:: https://github.com/ale94mleon/BindFlow/blob/main/docs/source/_static/BindFlow-logo-full.svg?raw=true
    :target: https://github.com/ale94mleon/BindFlow/
    :alt: logo
.. ..  |docs|  image:: https://readthedocs.org/projects/BindFlow/badge/?version=latest
..     :target: https://BindFlow.readthedocs.io/en/latest/?badge=latest
..     :alt: Documentation
.. ..  |binder| image:: https://mybinder.org/badge_logo.svg
..     :target: https://mybinder.org/v2/gh/ale94mleon/BindFlow/HEAD?labpath=%2Fdocs%2Fnotebooks%2F
..     :alt: binder
.. ..  |tests| image:: https://github.com/ale94mleon/BindFlow/actions/workflows/tests.yml/badge.svg
..     :target: https://github.com/ale94mleon/BindFlow/actions/workflows/tests.yml
..     :alt: tests
.. ..  |codacy-codecove| image:: https://app.codacy.com/project/badge/Coverage/08a3ac7c13df4339b8a1da0e8d31810e
..     :target: https://app.codacy.com/gh/ale94mleon/BindFlow/dashboard?utm_source=gh&utm_medium=referral&utm_content=&utm_campaign=Badge_coverage
..     :alt: codacy-codecove
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..     :alt: codacy-grade
.. ..  |CodeQL| image:: https://github.com/ale94mleon/BindFlow/actions/workflows/codeql-analysis.yml/badge.svg
..     :target: https://github.com/ale94mleon/BindFlow/actions/workflows/codeql-analysis.yml
..     :alt: CodeQL
.. ..  |pypi-version|  image:: https://img.shields.io/pypi/v/BindFlow.svg
..     :target: https://pypi.python.org/pypi/BindFlow/
..     :alt: pypi-version
.. ..  |conda|  image:: https://anaconda.org/ale94mleon/BindFlow/badges/version.svg
..     :target: https://anaconda.org/ale94mleon/BindFlow
..     :alt: conda
..  |github|    image:: https://badgen.net/badge/icon/github?icon=github&label
    :target: https://github.com/ale94mleon/BindFlow
    :alt: GitHub-Repo
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    :target: https://www.rdkit.org/docs/index.html
    :alt: rdkit
.. ..  |meeko| image:: https://img.shields.io/static/v1?label=Powered%20by&message=Meeko&color=6858ff&style=flat
..     :target: https://github.com/forlilab/Meeko
..     :alt: Meeko
.. ..  |crem| image:: https://img.shields.io/static/v1?label=Powered%20by&message=CReM&color=9438ff&style=flat
..     :target: https://crem.readthedocs.io/en/latest/
..     :alt: crem
..  |license| image:: https://img.shields.io/badge/License-GPLv3-green
    :target: https://github.com/ale94mleon/BindFlow/
    :alt: license
.. ..  |downloads| image:: https://static.pepy.tech/personalized-badge/BindFlow?period=total&units=international_system&left_color=grey&right_color=brightgreen&left_text=Downloads
..     :target: https://pepy.tech/project/BindFlow
..     :alt: download