CIP label assigned to symmetric molecule
- Dominant language
- C++
- Stars
- 406
- Forks
- 134
- Avg merge
- 2d 11h
- Merged PRs (30d)
- 24
Description
**Steps to Reproduce**
Following structure generates R CIP label
While indigo clearly reports that there is an error in stereochemistry
**Actual behavior**
Wrong CIP label being presented
**Expected behavior**
There should be no CIP label. The molecule should also not be marked as ABS chiral at all, as it is symmetric.
**Ketcher version**
Ketcher Version 2.7.0 Build at 2023-01-31; 13:58:49
Indigo Toolkit Version 1.9.0.0-g14d7413c3-wasm32-wasm-clang-13.0.0
Contributor guide
No contributing guide indexed for this repository
Research direction
Start by reproducing the reported structure and comparing Ketcher's displayed CIP label and ABS-chiral state with Indigo Toolkit's stereochemistry error. Trace the CIP and symmetry handling used for this case, then add a regression test showing that the symmetric molecule receives no CIP label or ABS-chiral designation.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- cpp
- Domain
- tooling
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Quiet
- Clarity
- Needs clarification
- Newbie friendliness
- 35/100