pyKVFinder 0.9.0
Python package to detect and characterize cavities in biomolecular structures
Requires Python: >=3.10
Keywords: structural biology, proteins, biomolecules, cavity detection, cavity characterization, binding sites

# pyKVFinder

[![PyPI - Version](https://img.shields.io/pypi/v/pyKVFinder)](https://pypi.org/project/pyKVFinder/)
[![PyPI - Python Version](https://img.shields.io/pypi/pyversions/pyKVFinder)](https://pypi.org/project/pyKVFinder/)
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[![Unit testing](https://img.shields.io/github/actions/workflow/status/LBC-LNBio/pyKVFinder/unit-testing.yml?label=unit-testing)](https://github.com/LBC-LNBio/pyKVFinder/actions/workflows/unit-testing.yml)
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A Python package for detecting and characterizing biomolecular cavities.

See also:

- [GitHub repository](https://github.com/LBC-LNBio/pyKVFinder/)
- [Documentation and tutorial](https://lbc-lnbio.github.io/pyKVFinder/)
- [ChimeraX plugin](https://lbc-lnbio.github.io/pyKVFinder/plugins/chimerax/index.html)
- [PyMOL plugin](https://lbc-lnbio.github.io/pyKVFinder/plugins/pymol/index.html)

## Installation

To install the latest release on
[PyPI](https://pypi.org/project/pyKVFinder), run:

```bash
pip install pyKVFinder
```

Or to install the latest developmental version, run:

```bash
git clone https://github.com/LBC-LNBio/pyKVFinder.git
pip install -e pyKVFinder
```

## Citation

If you use *pyKVFinder* package, please cite:

Guerra, J. V. S., Ribeiro-Filho, H. V., Jara, G. E., Bortot, L. O., Pereira, J. G. C., & Lopes-de-Oliveira, P. S. (2021). pyKVFinder: an efficient and integrable Python package for biomolecular cavity detection and characterization in data science. BMC bioinformatics, 22(1), 607. <https://doi.org/10.1186/s12859-021-04519-4>.

If you use *pyKVFinder.Molecule*, please also cite:

Guerra, J. V. S., Alves, L. F. G., Bourissou, D., Lopes-de-Oliveira, P. S., & Szalóki, G. (2023). Cavity Characterization in Supramolecular Cages. Journal of chemical information and modeling, 63(12), 3772-3785. <https://doi.org/10.1021/acs.jcim.3c00328>.

If you use *PyMOL pyKVFinder Tools*, please also cite:

Guerra, J. V. da S., Ribeiro Filho, H. V., Bortot, L. O., Honorato, R. V., Pereira, J. G. de C., & Lopes-de-Oliveira, P. S. (2020). ParKVFinder: A thread-level parallel approach in biomolecular cavity detection. In SoftwareX (Vol. 12, p. 100606). Elsevier BV. <https://doi.org/10.1016/j.softx.2020.100606>.

## License

The software is licensed under the terms of the GNU General Public License version 3 (GPL3) and is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.