Ketcher does not produce correct SMARTS with atom lists in aromatic rings
- Dominant language
- C++
- Stars
- 406
- Forks
- 134
- Avg merge
- 2d 11h
- Merged PRs (30d)
- 24
Description
**Steps to Reproduce**
1. Go to https://lifescience.opensource.epam.com/KetcherDemo/index.html?api_path=/v2
2. Sketch benzene ring
3. Aromatize
4. Click Periodic Table
5. Click list
6. Click C and N
7. Put list on three atoms
8. Click save
9. Choose SMARTS
**Actual behavior**
`[#6,#7;h0]1:[#6,#7;h0]:[#6,#7;h0]:[#6]:[#6]:[#6]:1`
**Expected behavior**
`[#6,#7]1:[#6,#7]:[#6,#7]:[#6]:[#6]:[#6]:1`
or at least with correct operator precedence
`[#6,#7&h0]1:[#6,#7&h0]:[#6,#7&h0]:[#6]:[#6]:[#6]:1`
**Screenshots**
**Desktop (please complete the following information):**
- OS: macOS 14.6.1
- Browser: Chrome
- Version: 130.0.6723.117 arm64
**Ketcher version** [e.g. v2.4.2].
Your own demo. Version 2.25.0
Contributor guide
No contributing guide indexed for this repository
Research direction
Reproduce the issue from the KetcherDemo URL using the listed benzene, aromatization, atom-list, and SMARTS-save steps. Start by tracing the SMARTS output for aromatic atom lists and verify completion when the result matches the expected operator precedence and no longer adds h0 incorrectly.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- cpp
- Domain
- backend
- Issue type
- Bug
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Stale
- Clarity
- Clearly specified
- Newbie friendliness
- 42/100