ReactionMechanismGenerator / ReactionMechanismGenerator/ARC
Consolidate rotors if they are on a linear part of a molecule
Open
Nobody has claimed this yet.
Type: Feature
- Dominant language
- Python
- Stars
- 51
- Forks
- 25
- Avg merge
- 4d 5h
- Merged PRs (30d)
- 15
Description
Currently ARC will treat a molecule like
OC#CC#CS
As having 3 rotors, where in fact due to the linear motif it only has one(!)
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
The issue names no source file or test. Reproduce the OC#CC#CS example, locate ARC's rotor-counting logic, and inspect how the linear motif is classified. Done means the molecule is counted as having one rotor, with a regression test covering this case.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100