Metadata-Version: 1.0
Name: dymachandran
Version: 0.0.1
Summary: ramachandran plotter for molecular dynamics
Home-page: UNKNOWN
Author: Nata Nobre
Author-email: natanobre0605@gmail.com
License: GNU GENERAL PUBLIC LICENSE
Description: # 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`
        
        
        
Keywords: ramachadran
Platform: UNKNOWN
