InChl generation for cyclical sugars produces incorrect m layer
- Dominant language
- C++
- Stars
- 406
- Forks
- 134
- Avg merge
- 2d 11h
- Merged PRs (30d)
- 24
Description
**Summary**
Indigo generages in incorrect enantiomeric InChl
**Steps to Reproduce**
1. Draw α-D-glucopyranose (as shown in https://webbook.nist.gov/cgi/inchi?ID=C26655345)
2. Save as InChl
**Actual behavior**
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m0/s1
**Expected behavior**
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1
m layer is incorrect
**Environment details:**
Runtime:
Node.js: v22.16.0
npm: 11.4.1
Backend:
Express 4.x, TypeScript 5.7, ESM
Prisma 6.3 (PostgreSQL on Railway)
tsx (dev server)
Frontend:
React 18.3, Vite 6.0, TypeScript 5.7
Ketcher 3.12.0 (ketcher-react + ketcher-core)
TanStack Query 5.x, React Router 7.x
**Attachments**
**Additional context**
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Contributor guide
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Research direction
Reproduce the α-D-glucopyranose case from the issue and compare the generated InChI with the NIST reference. The payload names no source file or test, so locate the cyclical-sugar stereochemistry and InChI generation entry points first. Done means the generated result has the expected m1 layer without regressing other stereochemical cases.
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
- Quiet
- Clarity
- Mostly clear
- Newbie friendliness
- 45/100