Skip to content


Folders and files

Last commit message
Last commit date

Latest commit


Repository files navigation


PyContact is a GUI-based tool for rapid, versatile and customizable analysis of non-covalent interactions in molecular dynamics (MD) trajectories.


PyContact requires at least Python 3.6 installed on your system. A recent version can be installed from pip via:

pip install cython
pip install pycontact PyQt5

Alternatively, clone the repository and run:

pip install cython PyQt5
python build_ext -i
python install


If you use PyContact in a scientific publication, please cite:

PyContact: Rapid, Customizable, and Visual Analysis of Noncovalent Interactions in MD Simulations

Maximilian Scheurer, Peter Rodenkirch, Marc Siggel, Rafael C. Bernardi, Klaus Schulten, Emad Tajkhorshid and Till Rudack Biophysical Journal, Volume 114, Issue 3, 577-583


Link to Full Text Article