TOFF
=======
.. list-table::
:widths: 12 35
* - **Documentation**
- |docs|
* - **Tutorials**
- |binder|
* - **CI/CD**
- |tests| |codecov| |codacy| |CodeQL|
* - **Build**
- |pypi-version|
* - **Source Code**
- |github|
* - **Python Versions**
- |pyversions|
* - **Dependencies**
- |rdkit| |OpenMM| |OpenFF| |ParmEd|
* - **License**
- |license|
* - **Downloads**
- |downloads|
Description
-----------
**TOFF** (Topologies from OpenFF) is a python package initially developed to get topologies from the OpenFF initiative.
It was strongly inspired in this `Aniket's script <https://github.com/aniketsh/OpenFF/blob/82a2b5803e36b72f3525e3b8631cf256fbd8e35a/openff_topology.py>`__.
Since version **0.1.0** it is alos possible to get `GAFF <https://ambermd.org/antechamber/gaff.html>`__ and
`Espaloma <https://docs.espaloma.org/en/latest/>`__ parameters by using **EspalomaTemplateGenerator** and **GAFFTemplateGenerator**
from `openmmforcefields.generators <https://github.com/openmm/openmmforcefields/tree/main/openmmforcefields/generators>`__.
You can try it out prior to any installation on `Binder <https://mybinder.org/v2/gh/ale94mleon/TOFF/HEAD?labpath=%2Fdocs%2Fnotebooks%2F>`__.
Documentation
-------------
The installation instructions, documentation and tutorials can be found online on `ReadTheDocs <https://toff.readthedocs.io/en/latest/>`_.
Issues
------
If you have found a bug, please open an issue on the `GitHub Issues <https://github.com/ale94mleon/TOFF/issues>`_.
Discussion
----------
If you have questions on how to use **TOFF**, or if you want to give feedback or share ideas and new features, please head to the `GitHub Discussions <https://github.com/ale94mleon/TOFF/discussions>`_.
Citing **TOFF**
------------------
Please refer to the `citation page <https://TOFF.readthedocs.io/en/latest/source/citations.html>`__ on the documentation.
Foundings
---------
This project received foundings 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>`__.
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