PathSimAnalysis

🖋️ Authors: PathSimAnalysis authors

🏠 Project home: https://github.com/MDAnalysis/PathSimAnalysis/

📖 Documentation: https://mdanalysis.org/PathSimAnalysis

⚖️ License: GPL-2.0-or-later

🔑 Keywords: similarity, paths, metrics

🚀 Development status: Production/Stable

📜 Changelog: https://github.com/MDAnalysis/PathSimAnalysis/blob/main/CHANGELOG.md

📑 Publications:

* https://doi.org/10.1371/journal.pcbi.1004568

🧪 Tests (latest):

🧪 Tests (develop):

Description:

An MDAKit that calculates the geometric similarity of molecular dynamics trajectories using path metrics such as the Hausdorff or Fréchet distances.

Installation instructions

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

mamba install -c conda-forge pathsimanalysis

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

pip install git+https://github.com/MDAnalysis/PathSimAnalysis@main