epam / epam/Indigo

Cannot save to CDX file with some Stereocenters from ChemDraw

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#1,893 1 comment 0 reactions 0 assignees View on GitHub
CDX-ChemDraw Priority: Low
Dominant language
C++
Stars
406
Forks
134
Avg merge
2d 11h
Merged PRs (30d)
24

Description

**Steps to Reproduce**
1. Load from file
[StereoCenters_CD (Last4).zip](https://github.com/epam/Indigo/files/14823429/StereoCenters_CD.Last4.zip)

![image](https://github.com/epam/Indigo/assets/161723514/995e0875-8c05-461c-bd74-bb9c57f8372d)

2. try to save to CDX

**Actual behavior**
Cannot save to CDX file with some Stereocenters from ChemDraw.
And different error message on the SA and Remote mode
SA:
![image](https://github.com/epam/Indigo/assets/161723514/fdb44406-f908-4d08-ab5a-0612e8386d80)

**Expected behavior**
User should be able to save to CDX file with some Stereocenters from ChemDraw as another Stereocenters
See file
[ketcher (Stereocenters-not all).zip](https://github.com/epam/Indigo/files/14823401/ketcher.Stereocenters-not.all.zip)

![image](https://github.com/epam/Indigo/assets/161723514/2e05794f-ac3c-4927-a79f-357cbbf03e14)

**Ketcher version** [e.g. v2.4.2].
[Version 2.20.0-rc.2](https://lifescience.opensource.epam.com/ketcher/index.html)
Build at 2024-03-27; 08:25:13
[Indigo Toolkit](http://lifescience.opensource.epam.com/indigo/)
Version 1.19.0-rc.2.0-g6c0e3fecf-wasm32-wasm-clang-12.0.0

- Chrome Version Version 122.0.6261.112 (Official Build) (64-bit)
- Win10

- Issue found while testing https://github.com/epam/Ketcher/issues/4232

Contributor guide

No contributing guide indexed for this repository

Research direction

Start by loading StereoCenters_CD (Last4).zip and reproducing the CDX save failure in Indigo, checking the different SA and Remote error messages. Compare the result with ketcher (Stereocenters-not all).zip and the expected behavior described in the issue; done means the ChemDraw input can be saved to CDX while preserving the stereocenters.

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
Stale
Clarity
Mostly clear
Newbie friendliness
35/100

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