Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Wrong Species Recoginize #2318

Closed
SyntaxSmith opened this issue Dec 26, 2024 · 1 comment · Fixed by #2320
Closed

Wrong Species Recoginize #2318

SyntaxSmith opened this issue Dec 26, 2024 · 1 comment · Fixed by #2320
Assignees
@njzjz
Labels
bug Something isn't working

Comments

@SyntaxSmith
Copy link

this tool export the 'Mo' atom as SMILES [M[o]]
Image
Image
reaction_gas.zip
@njzjz njzjz added the bug Something isn't working label Dec 26, 2024
@njzjz njzjz self-assigned this Dec 27, 2024
njzjz added a commit that referenced this issue Jan 5, 2025
@njzjz
fix: fix Mo when O is also contained
7e41c8e 
Fix #2318.

Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@njzjz njzjz mentioned this issue Jan 5, 2025
Merged
github-merge-queue bot pushed a commit that referenced this issue Jan 5, 2025
@njzjz
fix: fix Mo when O is also contained (#2320)
dfcf8a8 
Fix #2318.

<!-- This is an auto-generated comment: release notes by coderabbit.ai
-->

## Summary by CodeRabbit

- **New Features**
- Added a new test method to validate regular expression functionality
for specific atom names

- **Bug Fixes**
- Updated regular expression pattern to improve element wrapping
conditions
- Clarified docstring for `convertSMILES` method to provide better
exception context

- **Tests**
	- Modified atom name handling in test cases from list to NumPy array
	- Expanded test coverage for regular expression matching

<!-- end of auto-generated comment: release notes by coderabbit.ai -->

Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@njzjz
Copy link
Member

njzjz commented Jan 5, 2025

Fixed in #2320.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees

@njzjz njzjz

Labels
bug Something isn't working
Projects
None yet
Milestone
No milestone
Development

Successfully merging a pull request may close this issue.

fix: fix Mo when O is also contained deepmodeling/reacnetgenerator
2 participants
@njzjz @SyntaxSmith