Calculating CIP for chiral centers with incorrect stereo-bond arrangements
- Dominant language
- C++
- Stars
- 406
- Forks
- 134
- Avg merge
- 2d 11h
- Merged PRs (30d)
- 24
Description
**Steps to Reproduce**
1. Go to Ketcher micromolecules mode
2. Draw the following structures:
3. Select Calculate CIP
**Actual behavior**
Ketcher calculates CIP.
**Expected behavior**
In non-cyclical structures opposite bonds (up and down) can be drawn next to each other, and the same bonds (two up or two down) can be drawn opposite to each other.
Any other configuration of stereo-bonds (that do not belonging to a cyclical structure) should result in no CIP calculation (no CIP-label).
**Closely related issue [#4720](https://github.com/epam/ketcher/issues/4720)**
**Ketcher version v2.22.0**
Contributor guide
No contributing guide indexed for this repository
Research direction
Reproduce the issue in Ketcher micromolecules mode using the structures from the report and Calculate CIP. Trace the C++ CIP calculation path for non-cyclical stereo-bond arrangements, and compare the expected configurations with related issue #4720. Done means invalid arrangements produce no CIP label while the permitted arrangements calculate correctly.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- cpp
- Domain
- backend
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100