Fix AUTOCORR2D descriptors #3512
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
greglandrum
approved these changes
Oct 27, 2020
bp-kelley
requested changes
Oct 27, 2020
rdkit/Chem/UnitTestDescriptors.py
Outdated
| def testVectorDescriptorsInDescList(self): | ||
| # First try only bcuts should exist | ||
| descriptors = set([n for n,_ in Descriptors.descList]) | ||
| names = set(["BCUT2D_%s"%i for i in ('MWHI',"MWLOW","CHGHI","CHGLO", |
There was a problem hiding this comment.
This is code breaking it looks like
There was a problem hiding this comment.
As it changes the function names in the descriptor list.
There was a problem hiding this comment.
Ok, reformatting it.
There was a problem hiding this comment.
Thanks, I probably shouldn't have copied the AUTOCORR format, but that's what I did :)
There was a problem hiding this comment.
@ricrogz - sorry I misread the change! It was fine.
There was a problem hiding this comment.
No problem! I wasn't quite sure whether you complained about the formatting, which was ugly, or whether the names of the descriptors were wrong... which was part of the problem here.
greglandrum
pushed a commit
to greglandrum/rdkit
that referenced
this pull request
Nov 2, 2020
* fix autocorr descriptors * reformat names
greglandrum
pushed a commit
that referenced
this pull request
Nov 24, 2020
* fix autocorr descriptors * reformat names
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Outdated suggestions cannot be applied.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.
Yesterday, looking at #3511, I became curious about the AUTOCORR2D descriptors: I noticed that while BCUT2D ones left over a cache (with a non-Python type), there wasn't one for the AUTOCORR2D descriptors.
Looking a bit further, I noticed these had to be explicitly set up... using a function that was missing an underscore (
setupDescriptors()). From there, it was an interesting trip to find that the setup mechanism wasn't working... and neither was the test that was supposed to catch it, since it was over indented so that it was an inner function of the previous test, and therefore, never ran.This is my attempt to fix it