PyJess |Stars| ============== .. |Stars| image:: https://img.shields.io/github/stars/althonos/pyjess.svg?style=social&maxAge=3600&label=Star :target: https://github.com/althonos/pyjess/stargazers :class: dark-light *A Python interface to Jess, a 3D template matching software.* |Actions| |Coverage| |PyPI| |Bioconda| |AUR| |Wheel| |Versions| |Implementations| |License| |Source| |Mirror| |Issues| |Docs| |Changelog| |Downloads| |Preprint| .. |Actions| image:: https://img.shields.io/github/actions/workflow/status/althonos/pyjess/test.yml?branch=main&logo=github&style=flat-square&maxAge=300 :target: https://github.com/althonos/pyjess/actions :class: dark-light .. |Coverage| image:: https://img.shields.io/codecov/c/gh/althonos/pyjess?style=flat-square&maxAge=600 :target: https://codecov.io/gh/althonos/pyjess/ :class: dark-light .. |PyPI| image:: https://img.shields.io/pypi/v/pyjess.svg?style=flat-square&maxAge=3600 :target: https://pypi.python.org/pypi/pyjess :class: dark-light .. |Bioconda| image:: https://img.shields.io/conda/vn/bioconda/pyjess?style=flat-square&maxAge=3600 :target: https://anaconda.org/bioconda/pyjess :class: dark-light .. |AUR| image:: https://img.shields.io/aur/version/python-pyjess?logo=archlinux&style=flat-square&maxAge=3600 :target: https://aur.archlinux.org/packages/python-pyjess :class: dark-light .. |Wheel| image:: https://img.shields.io/pypi/wheel/pyjess?style=flat-square&maxAge=3600 :target: https://pypi.org/project/pyjess/#files :class: dark-light .. |Versions| image:: https://img.shields.io/pypi/pyversions/pyjess.svg?style=flat-square&maxAge=3600 :target: https://pypi.org/project/pyjess/#files :class: dark-light .. |Implementations| image:: https://img.shields.io/pypi/implementation/pyjess.svg?style=flat-square&maxAge=3600&label=impl :target: https://pypi.org/project/pyjess/#files :class: dark-light .. |License| image:: https://img.shields.io/badge/license-MIT-blue.svg?style=flat-square&maxAge=3600 :target: https://choosealicense.com/licenses/mit/ :class: dark-light .. |Source| image:: https://img.shields.io/badge/source-GitHub-303030.svg?maxAge=3600&style=flat-square :target: https://github.com/althonos/pyjess/ :class: dark-light .. |Mirror| image:: https://img.shields.io/badge/mirror-LUMC-003EAA.svg?maxAge=3600&style=flat-square :target:https://git.lumc.nl/mflarralde/pyjess/ :class: dark-light .. |Issues| image:: https://img.shields.io/github/issues/althonos/pyjess.svg?style=flat-square&maxAge=600 :target: https://github.com/althonos/pyjess/issues :class: dark-light .. |Docs| image:: https://img.shields.io/readthedocs/pyjess?style=flat-square&maxAge=3600 :target: http://pyjess.readthedocs.io/en/stable/?badge=stable :class: dark-light .. |Changelog| image:: https://img.shields.io/badge/keep%20a-changelog-8A0707.svg?maxAge=3600&style=flat-square :target: https://github.com/althonos/pyjess/blob/main/CHANGELOG.md :class: dark-light .. |Downloads| image:: https://img.shields.io/badge/dynamic/regex?url=https%3A%2F%2Fpepy.tech%2Fprojects%2Fpyjess&search=%5B0-9%5D%2B.%5B0-9%5D%2B(k%7CM)&style=flat-square&label=downloads&color=303f9f&cacheSeconds=86400 :target: https://pepy.tech/project/pyjess :class: dark-light .. |Paper| image:: https://img.shields.io/badge/preprint-bioRxiv-darkblue.svg?style=flat-square&maxAge=3600 :target: https://www.biorxiv.org/content/10.64898/2026.02.10.705182v1 :class: dark-light Overview -------- Jess is an algorithm for constraint-based structural template matching proposed by Jonathan Barker & Janet Thornton. It can be used to identify catalytic residues from a known template inside a protein structure. Jess is an evolution of TESS, a geometric hashing algorithm developed by Andrew Wallace *et al.*, removing some pre-computation and structural requirements from the original algorithm. Jess was further updated and maintained by `Ioannis Riziotis `_ during his PhD in the `Thornton group `_. PyJess is a Python module that provides bindings to Jess using `Cython `_: .. grid:: 1 2 3 3 :gutter: 1 .. grid-item-card:: :fas:`battery-full` Batteries-included Just add ``pyjess`` as a ``pip`` or ``conda`` dependency, no need for the Jess binary or any external dependency. .. grid-item-card:: :fas:`screwdriver-wrench` Flexible Load a `~pyjess.Molecule` from a :wiki:`.pdb` file or create it programmatically through the :doc:`Python API `. .. grid-item-card:: :fas:`gears` Practical Retrieve results as they become availble as dedicated `~pyjess.Hit` objects, and compute statistics on-the-fly. .. grid-item-card:: :fas:`gauge-high` Fast Compute matches about 10x faster, thanks to several :doc:`algorithmic optimizations ` made to the original Jess code. .. grid-item-card:: :fas:`server` Parallel Easily run computations in parallel querying thread-safe `~pyjess.Jess` with several `~pyjess.Molecule` in parallel. .. grid-item-card:: :fas:`toolbox` Feature-complete Access all the features of the original CLI through the :doc:`Python API `, including atom coordinate transformation. Setup ----- PyJess is available for all modern Python versions (3.7+). Run ``pip install pyjess`` in a shell to download the latest release from PyPI, or have a look at the :doc:`Installation page ` to find other ways to install PyJess. Library ------- .. toctree:: :maxdepth: 2 User Guide API Reference CLI Reference Related Projects ---------------- The following Python libraries may be of interest for bioinformaticians. .. include:: related.rst License ------- This library is provided under the `MIT License `_. The JESS code is distributed under the `MIT License `_ as well. *This project is in no way not affiliated, sponsored, or otherwise endorsed by the original JESS authors. It was developed by* `Martin Larralde `_ *during his PhD project at the* `European Molecular Biology Laboratory `_ *in the* `Zeller team `_.