Fix for PDB writer #194
Merged
Fix for PDB writer #194
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
Codecov Report
@@ Coverage Diff @@
## master #194 +/- ##
==========================================
- Coverage 63.33% 63.28% -0.05%
==========================================
Files 30 30
Lines 8042 8032 -10
==========================================
- Hits 5093 5083 -10
Misses 2949 2949
Continue to review full report at Codecov.
|
intendo
approved these changes
Jun 9, 2021
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Outdated suggestions cannot be applied.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.
Hi, there is an issue in the PDB writer. The format was not following official specs which caused double letter elements like calcium to overflow into the charge columns. This made the PDBs unparseable by other software.