ReactionMechanismGenerator / ReactionMechanismGenerator/ARC
ARC should identify identical rotors and execute only one per species
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 51
- Forks
- 25
- Avg merge
- 4d 5h
- Merged PRs (30d)
- 15
Description
Consider xylene:
CC1=C(C)C=CC=C1
ARC will attempt to calculate both rotors, where in fact it should identify that they are identical, and only run one of them.
(Beware of long-range interaction effects in larger species that are felt in 3D but not discoverable in 2D)
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 reproducing the xylene example in ARC and trace the rotor-calculation entry point that schedules both rotors. Determine how identical rotors are recognized per species while accounting for the stated long-range 3D interaction caveat. Done means equivalent rotors run only once without incorrectly merging rotors whose larger-species environments differ.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100