Welcome to the ProLint2’s documentation!#

Last updated: Jun 14, 2023

PyPI license GitHub Actions Build Status codecov Documentation Status

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.

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 PL2
from prolint2.sampledata import GIRK

target_system = PL2(GIRK.coordinates, GIRK.trajectory)

target_system.contacts.compute(cutoff=7)
target_system.contacts.export('results.csv')

Using the Prolint2’s command-line interface:#

prolint2 coordinates.gro trajectory.xtc -c 7 -e results.csv

You can find more details on how to use prolint2 in the usage page.

Contents#

License#

Source code included in this project is available under the MIT License.

Acknowledgements#

The respository structure of ProLint2 is based on the Computational Molecular Science Python Cookiecutter version 1.6.