Installing foldx
#
One of the main subset of black-boxes of poli
relates to foldx
, a suite for protein design that allows you to compute, among other things, the change in free energy \(dG\). This software and metric have been used as a black-box for optimization in recent work [Jain et al., 2023, Stanton et al., 2022].
poli
can’t install foldx
for you automatically, since the software is provided under an academic license. To install foldx
,
Download the academic license. You’ll likely be downloading a zip file with the executable and auxiliary files.
Create a folder in your home directory called
foldx
.Place your executable under
~/foldx/foldx
. You will need to rename it.(If you downloaded
foldx
version 4) Make sure you have therotabase.txt
at~/foldx/rotabase.txt
If you installed everything correctly, you should be able to run
~/foldx/foldx --help
Warning
If you are using mac, it is likely that the operating system will raise a warning about foldx
being an unverified executable. You can remove the quarantine with the following command:
# Use at your own risk! This removes the quarantine from foldx
xattr -d com.apple.quarantine ~/foldx/foldx