ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-database
Duplicate surface reactions with the same kinetic
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 127
- Forks
- 160
- Avg merge
- 6d 2h
- Merged PRs (30d)
- 2
Description
I received lots of duplicate reactions from the output.html file. The kinetic data is the same but some of them have different flux pairs. There are 24 out of 65 duplicate reactions in the Surface_Abstraction_vdW. The followings are just some of them
Contributor guide
No contributing guide indexed for this repository
First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
Start by examining the duplicate reaction entries in output.html for Surface_Abstraction_vdW and compare their kinetic data with their flux pairs, using the attached examples as references. Determine the expected behavior for reactions sharing kinetics, then reproduce the issue and verify that duplicate entries are handled consistently.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- databases
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100