dymachandran 0.0.1

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 or

git clone

# 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

# Run example: python3 dymachandran.py 1f7a.gro 1f7a.xtc 8 ramachandran_plot.html