PyJess 
#
A Python interface to Jess, a 3D template matching software.
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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:
Just add pyjess as a pip or conda dependency, no need
for the Jess binary or any external dependency.
Load a Molecule from a .pdb file or create
it programmatically through the Python API.
Retrieve results as they become availble as dedicated
Hit objects, and compute statistics on-the-fly.
Compute matches about 10x faster, thanks to several algorithmic optimizations made to the original Jess code.
Access all the features of the original CLI through the 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 Installation page to find other ways
to install PyJess.
Library#
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.