dymachandran 0.0.2

ramachandran plotter for molecular dynamics

Dymachandran Documentation

Dymachandran is a Python tool that uses MDAnalysis functions to create a dynamic and interactive Ramachandran plot for analyzing and validating protein structures from molecular dynamics simulations.

Installation

pip install dymachandran

Requirements

-Python 3.9 or higher

-numpy

-pandas

-plotly.express

-argparse

-PIL

-MDAnalysis

-multiprocessing

-progressbar2

-requests

Usage

Dymachandran takes topology and trajectory files from a molecular dynamics simulation as input and generates an HTML file as output.

usage:
dymachandran.py [-h] "topology_file.gro" "trajectory_file.xtc" "num_processes" "output_file.html"

positional arguments:

topology : path to the topology file

trajectory : path to the trajectory file

num_processes : number of processes

output_file : name of output file

optional arguments: -h, --help :show this help message and exit