IDRWalker

A tool for complementing missing regions in proteins based on random walk.

Installation

Clone the repository, then build and install:

pip install .

Usage

First import the package:

from IDRWalker import *

Load the PDB files with missing regions and the FASTA files containing full-length sequences, each file should contain information of only one chain.

chainA = Chain(seq='A.fasta', PDB='A.pdb', chainID='A')
chainB = Chain(seq='B.fasta', PDB='B.pdb', chainID='B')

Create a box, and add the chains to the box:

box = Box(box_size=(100,100,100), grid_size=2)
box.add_chain(chainA)
box.add_chain(chainB)

Run IDRWalker

box.run()

Save the results:

chainA.write('A_out.pdb')
chainB.write('B_out.pdb')