Cg haddock cg2aa #1193
Open
Cg haddock cg2aa #1193
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
rversin
requested review from
rvhonorato,
VGPReys,
mgiulini and
AnnaKravchenko
VGPReys
reviewed
Jan 27, 2025
There was a problem hiding this comment.
Are all those parameters required to the cgtoaa module ?
I think most of them could be removed (e.g: ligand_param_fname, maxmodels, etc...)
There was a problem hiding this comment.
Good point - I did already remove quite a bit - will check the remaining ones.
VGPReys
reviewed
Jan 27, 2025
VGPReys
reviewed
Jan 27, 2025
VGPReys
reviewed
Jan 27, 2025
VGPReys
reviewed
Jan 27, 2025
Co-authored-by: Victor Reys <132575181+VGPReys@users.noreply.github.com>
Co-authored-by: Victor Reys <132575181+VGPReys@users.noreply.github.com>
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
You are about to submit a new Pull Request. Before continuing make sure you read the contributing guidelines.
Checklist
Summary of the Pull Request
The aatocg module was added. In order to have the aatocg module fully functional, modifications had to be made to the libs library. The topocg and rigisbody modules had to be adapted as well.
Related Issue
Additional Info