Fix colliding ligand entity IDs #249
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
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Outdated suggestions cannot be applied.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.
Description
Fix a bug where all ligands would get assigned the same entity ID (which should only shared between chains of the same sequence) regardless of their chemical composition. This fixes this behavior such that ligands with the same chemical makeup share entity IDs (and have correctly assigned sym IDs), and ligands with different chemical makeups have different entity IDs.
Motivation
Multi-ligand performance; may be related to different ligand predictive performance numbers seen in #210
Test plan
Added tests to check this behavior.