Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Fixed bug in added bonds to heterogens #298

Merged
merged 1 commit into from
Jul 17, 2024
Merged

Conversation

peastman
Copy link
Member

Fixes #297. It fixes a problem in a new feature introduced in #296.

@peastman peastman merged commit f9aae0b into openmm:master Jul 17, 2024
3 checks passed
@peastman peastman deleted the bonds branch July 17, 2024 18:20
@sukritsingh
Copy link

Cross posting from #297 for posterity - but this fix addresses the issue seen with SER -> SEP mutations 🎉

Running the following commands yields a Serine to Phosphoserine mutation:

from pdbfixer import PDBFixer
from openmm.app import PDBFile
fixer = PDBFixer(filename='../sep-testing/test-ser-noPhos.pdb')
fixer.downloadTemplate('SEP')
fixer.applyMutations(["SER-173-SEP"], "A")
fixer.findMissingResidues()
fixer.findMissingAtoms()
fixer.addMissingAtoms()
PDBFile.writeFile(fixer.topology, fixer.positions, open('../sep-testing/test-sep-output.pdb', 'w'))

I also tested this on a tyrosine to phosphotyrosine mutation, which previously worked, it still functions correctly, indicating no new issues! Thanks!

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

Successfully merging this pull request may close these issues.

PDBFixer not writing out complete CONECT records for downloaded Templates
2 participants