https://github.com/maxscheurer/pycontact
Analysis of non-covalent interactions in MD trajectories
https://github.com/maxscheurer/pycontact
analysis biochemistry bioinformatics biophysics chemistry computational-biology dynamics interactions molecular-dynamics molecular-structures python qt5 simulation toolkit
Last synced: 4 days ago
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Analysis of non-covalent interactions in MD trajectories
- Host: GitHub
- URL: https://github.com/maxscheurer/pycontact
- Owner: maxscheurer
- License: gpl-3.0
- Created: 2016-04-15T17:12:02.000Z (almost 10 years ago)
- Default Branch: develop
- Last Pushed: 2025-01-03T17:05:50.000Z (about 1 year ago)
- Last Synced: 2025-12-08T01:23:01.930Z (about 1 month ago)
- Topics: analysis, biochemistry, bioinformatics, biophysics, chemistry, computational-biology, dynamics, interactions, molecular-dynamics, molecular-structures, python, qt5, simulation, toolkit
- Language: Python
- Homepage: https://pycontact.github.io/
- Size: 53 MB
- Stars: 65
- Watchers: 4
- Forks: 13
- Open Issues: 26
-
Metadata Files:
- Readme: README.md
- License: LICENSE
Awesome Lists containing this project
README
# PyContact
**PyContact** is a GUI-based tool for rapid, versatile and customizable analysis of non-covalent interactions in molecular dynamics (MD) trajectories.
## Installation
PyContact requires **at least Python 3.6** installed on your system.
A recent version can be installed from `pip` via:
```Python
pip install cython
pip install pycontact PyQt5
```
Alternatively, clone the repository and run:
```
pip install cython PyQt5
python setup.py build_ext -i
python setup.py install
```
## Citation
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
DOI: https://doi.org/10.1016/j.bpj.2017.12.003
[Link to Full Text Article](http://www.cell.com/biophysj/fulltext/S0006-3495(17)35051-8)