Use SMARTS in XLogP instead of MCS UIT #656
Merged
Conversation
This file contains hidden or 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
…s now clearer what each pattern is and should run slightly faster since UIT is an MCS finding alogrithm instead of a simple substructure match.
9f1c7d2 to
de8e6a8
Compare
|
Providing all checks okay - this is good to go. I never had time to lookup the paper but it is now cleaner |
|
Kudos, SonarCloud Quality Gate passed! |
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Outdated suggestions cannot be applied.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.
There are better LogP predictors (e.g. ALogP and JPLogP) - on the one hand I think hmm this could be useful to preserve for prosperity. However often the methods have very obvious coding bugs/misunderstandings.
Like here... the alpha amino pattern expected by the tests doesn't match proline.
Also works on explicit hydrogens - sigh. Anyways tests are parsing but that doesn't mean much so want to read the XLogP paper to see how faithful this is to the actual description.