Distance-based pose analysis #131
Merged
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
…ligand reading :-)
…pecify wether the distance based contact analysis is run and with which cutoffs (i.e. -contact_analysis 1 to run with defaults, -contact_analysis 2.1,3.7,4.2 to set reactive, HB, and vdW cutoffs)
jeeberhardt
approved these changes
Apr 21, 2021
diogomart
approved these changes
Apr 22, 2021
|
@jeeberhardt @diogomart Thank you! |
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Outdated suggestions cannot be applied.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.
This pull request is to add a distance-based pose analysis. I verified the algorithm and it should be close to final, but I still need to add/change the following items:
This feature of course is deceptively simple in that the actual analysis is really that, but the implementation of course was rather complex. So it will need quite a bit of testing :-)