Add calculation of atropisomers M/P labels
- Dominant language
- C++
- Stars
- 406
- Forks
- 134
- Avg merge
- 2d 11h
- Merged PRs (30d)
- 24
Description
**Background**
Currently Indigo supports R/S labels in CIP calculation. Need to add labels atropisomers
https://knowleslab.princeton.edu/wp-content/uploads/presentations/2018-06-09-AJM_Atropisomerism_GM_website.pdf
**Solution**
Label should be calculated on single bond between two rings with special configuration of neighbor elements (TODO)
Contributor guide
No contributing guide indexed for this repository
Research direction
No files, tests, or entry points are named. Start by locating the existing R/S CIP calculation and reviewing the linked atropisomerism reference; determine how a single bond between two rings and its neighboring elements should be recognized. Done means calculating and exposing correct M/P labels for the specified atropisomer configurations.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- cpp
- Domain
- backend
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Quiet
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100