Conversation
… error molecule search ids
j-wags
approved these changes
Apr 8, 2021
Comment on lines
+856
to
+858
| common_id = f"{success_mol.properties['group_name']}-{str(success_mol.properties['molecule_index']).zfill(5)}" | ||
| # get all conformer files | ||
| conformer_files = glob.glob(os.path.join(input_directory, f"{common_id}*")) | ||
| conformer_files = glob.glob(os.path.join(input_directory, f"{common_id}-*.sdf")) |
Member
There was a problem hiding this comment.
Ah! Great catch. This bug was very subtle.
Member
|
Thank you both! |
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
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
3 participants
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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
This PR fixes the coverage filter and stops failed molecules from getting past the step. This was caused by the use of the molecule index when doing a glob search which should have been padded using zfill. The test to catch this has been updated as well.
Todos
Notable points that this PR has either accomplished or will accomplish.
Questions
I saw some strange coverage report fails related to missing charges when testing, so I have removed all electrostatic parameter handlers is there any danger to doing this?Status