-
Notifications
You must be signed in to change notification settings - Fork 53
Alascan with non-standard ligand/molecules/residues #1412
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
base: main
Are you sure you want to change the base?
Conversation
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
Small comment.
And some tests seem failing.
I've updated the labels to accurately reflect this issue's nature. The module was not designed to handle small molecules; this is an enhancement to the module, not a bug. It is also impossible for something to be both a bugfix an enhancement at the same time. |
PR is almost ready. |
Checklist
CHANGELOG.md
is updated to incorporate new changesSummary of the Pull Request
This PR solved the bug related to ligand "disappearing" from the PDB file during the analysis, when their definition is not part of the standard haddock library of supported residues.
By adding two parameter to the alascan module (
ligand_param_fname
andligand_top_fname
), this module is now allowing to perform alanine-scanning on PDB files containing un-supported residues by providing their topology and parameter files.Small tweaks needed to be applied on the scoring CLI (
cli-score.py
), to also make sure the provided parameter and topology files are used by thetopoaa
module.Related Issue
Closes #1411
Additional Info
Discovered when supporting a user from the bioexcel forum (https://ask.bioexcel.eu/t/protein-small-molecule-best-approach/5909/8?u=vgpreys)