Added a Linear TS search job adapter
#695
Open
+922
−102
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
![github-advanced-security[bot]](https://avatars.githubusercontent.com/in/57789?s=60&v=4){kind=small}
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #695 +/- ##
==========================================
+ Coverage 73.80% 73.97% +0.17%
==========================================
Files 99 101 +2
Lines 27352 27596 +244
Branches 5718 5746 +28
==========================================
+ Hits 20187 20415 +228
- Misses 5738 5745 +7
- Partials 1427 1436 +9
Flags with carried forward coverage won't be shown. Click here to find out more. ☔ View full report in Codecov by Sentry. |
alongd
force-pushed
the
linear_ts
branch
4 times, most recently
from
e22d3b6
to
8825e9f
Compare
Also fixed the is_isomerization() method
Also testing the atom_order arg
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Outdated suggestions cannot be applied.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.
Added a method for generating TS structures from atom mapped reactants and products.
The method works for unimolecular reactions, and at present is only implemented for isomerization reactions.