ISDementyev/delres.sh

Last active April 5, 2023 17:32

Star () You must be signed in to star a gist
Fork () You must be signed in to fork a gist

Learn more about clone URLs
Clone this repository at <script src="https://gist.github.com/ISDementyev/60eb828e09e4fdc3c110a33f439851b2.js"></script>
Save ISDementyev/60eb828e09e4fdc3c110a33f439851b2 to your computer and use it in GitHub Desktop.

Download ZIP

Crude way to remove various residues from pdb files, including waters

Raw

	#!/bin/bash

	pdbs=$(ls *.pdb)

	for pdb in $pdbs
	do
	prefix=${pdb:0:4}
	grep -vf residues.txt $pdb > $prefix-ensemble-nores.pdb
	done

Raw

residues.txt

	PO4
	0CT
	HOH
	NA
	0CU
	3NY

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment