proteincomponent: tweak conversions to/from openmm/rdkit #209
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 ReportPatch and project coverage have no change.
Additional details and impacted files@@ Coverage Diff @@
## main #209 +/- ##
=======================================
Coverage 99.09% 99.09%
=======================================
Files 36 36
Lines 1771 1771
=======================================
Hits 1755 1755
Misses 16 16
☔ View full report in Codecov by Sentry. |
helps with some nonstandard residues previously giving KeyError AROMATIC will not affect serialised representations (i.e. keys) as these don't use this path
richardjgowers
force-pushed
the
fixup_nonstandard_proteincomponent
branch
from
5ab9ecc
to
4d4b14c
Compare
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Outdated suggestions cannot be applied.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.
helps with some nonstandard residues previously giving KeyError AROMATIC
will not affect serialised representations (i.e. keys) as these don't use this path