Menger_Curvature๏ƒ

๐Ÿ–‹๏ธ Authors: Menger_Curvature authors
๐Ÿ  Project home: https://github.com/EtienneReboul/menger_curvature
๐Ÿ“– Documentation: https://menger-curvature.readthedocs.io/
โš–๏ธ License: GPL-2.0-or-later
๐Ÿ”‘ Keywords: IDP, IDR, flexibility, Menger curvature, protein
๐Ÿš€ Development status: Development Status :: 5 - Production/Stable
๐Ÿ“œ Changelog: https://github.com/EtienneReboul/menger_curvature/blob/main/CHANGELOG.md
๐Ÿ“‘ Publications:
* https://pubs.acs.org/doi/abs/10.1021/acs.jcim.4c00742
* https://doi.org/10.1101/2025.02.22.639620
* https://doi.org/10.1101/2025.02.19.638976
๐Ÿงช Tests (latest): Menger_Curvature develop CI status
๐Ÿงช Tests (develop): Menger_Curvature develop CI status
Description:
This project aims to provide a simple MDAkit for JIT accelerated Menger curvature calculation. The idea is to associate a value of curvature to as many residues as possible in a polymer. If one has access to several conformations , the average value of the curvature (LC) and its standard deviation (LF) are valuable information to characterize the local dynamics of the backbone.

Installation instructions๏ƒ

The latest version of Menger_Curvature can be installed using the following:

mamba install -c conda-forge numba mdanalysis
pip install menger-curvature

The source code of Menger_Curvature can be installed using the following:

mamba install -c conda-forge numba mdanalysis
pip install git+https://github.com/EtienneReboul/menger_curvature@main