Welcome to the ProLint2’s documentation!#
Last updated: Oct 14, 2023
Overview#
ProLint2 is an efficient and user-friendly framework for the automated analysis and interactive visualization of distance-based lipid-protein interactions from molecular dynamics simulations.
Table of contents#
Installation#
To install prolint2 we recommend creating a new conda environment as follows:
conda create -n prolint2 python=3.8
conda activate prolint2
Then you can install prolint2 via pip:
pip install prolint2
Basic examples#
Using the Prolint2’s API:
from prolint2 import Universe
from prolint2.sampledata import GIRKDataSample
GIRK = GIRKDataSample()
u = Universe(GIRK.coordinates, GIRK.trajectory)
contacts = u.compute_contacts(cutoff=7) # cutoff in Angstroms
Using the Prolint2’s command-line interface:
prolint2 coordinates.gro trajectory.xtc -c 7
You can find more details on how to use prolint2 in the usage page.
How to contribute?#
If you find a bug in the source code, you can help us by submitting an issue here. Even better, you can submit a Pull Request with a fix.
We really appreciate your feedback!
License#
Source code included in this project is available under the MIT License.
Copyright#
Copyright (c) 2022, Daniel P. Ramirez & Besian I. Sejdiu
Acknowledgements#
The respository structure of ProLint2 is based on the Computational Molecular Science Python Cookiecutter version 1.6.