Skip to content

Official repository for BagPype - Biomolecular atomistic graph construction software in Python for proteins etc

License

Notifications You must be signed in to change notification settings

kevinmicha/BagPype

 
 

Folders and files

NameName
Last commit message
Last commit date

Latest commit

 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 

Repository files navigation

DOI

Summary

BagPype is a Python package for the construction of atomistic, energy-weighted graphs from biomolecular structures, which allow for versatile and efficient modelling of their properties whilst keeping physico-chemical detail.

Method overview

Starting only with a priori knowledge of the spatial arrangement of individual atoms obtained from structural files available at the Protein Data Bank (PDB), bagpype implements a multi-step pipeline leading to an atomistic energy-weighted graph with individual atoms as nodes and chemical interactions as edges. Whilst most graph approaches only consider strong interactions and typically only at the residue level, an advantage of our methodology lies in the inclusion of weaker interactions, such as hydrogen bonds, electrostatics, hydrophobic interactions and π-π stacking interactions in DNA. The latter enable the study of nucleic acids and their complexes with proteins. The graphs obtained by the approach presented here can be combined with any method that uses graph theoretic or network scientific information.

Installation

To install the official Python Package Index version of bagpype:

pip install bagpype

To install the latest version, directly from this GitHub repository:

pip install git+https://github.com/FlorianSong/BagPype

Usage

A typical bagpype run looks like this:

import bagpype

myprot = bagpype.molecules.Protein()

parser = bagpype.parsing.PDBParser('.pdb')
parser.parse(myprot, strip = {'res_name': ['HOH']})

ggenerator = bagpype.construction.Graph_constructor()
ggenerator.construct_graph(myprot)

Bugs

Please report any bugs that you find here. Or better yet, please feel free to fork the repository and submit a pull request.

About

Official repository for BagPype - Biomolecular atomistic graph construction software in Python for proteins etc

Resources

License

Stars

Watchers

Forks

Releases

No releases published

Packages

No packages published

Languages

  • Python 99.6%
  • Shell 0.4%