ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-database
Forbidden H-Abs groups of multiple bond disprop cases
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- Dominant language
- Python
- Stars
- 127
- Forks
- 160
- Avg merge
- 6d 2h
- Merged PRs (30d)
- 2
Description
We currently forbid many H-abstraction reactions which are disproportionation, such as:
OH + C2H5 = H2O + birad-C2H4
But we don't forbid the similar cases involving multiple bonds:
I think the above should be forbidden as well, and instead we should only keep the disprop equivalents:
I think these are "simple" cases, and the fact that they aren't already forbidden in H-abs. makes me suspicious that perhaps I'm missing something. Any thoughts?
Contributor guide
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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
No files or tests are named. Start by locating the H-abstraction rules and existing disproportionation checks, then compare their handling of the multiple-bond cases shown in the issue. Done means the unintended cases are forbidden while the intended disproportionation equivalents remain allowed, with regression coverage if the project provides it.
Written by the indexing model from the issue text.
Assessment
- Domain
- databases
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100