epam / epam/Indigo

Distorted structure representation when opening saved macromolecules in micro mode in CML, CDX, CDXML, Base 64 CDX formats

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Export to CDX Export to CDXML Export to CML Macro-Micro Priority: Medium
Dominant language
C++
Stars
406
Forks
134
Avg merge
2d 11h
Merged PRs (30d)
24

Description

**Steps to Reproduce**
1. Open file in Macro mode (Flex mode) [monomers-cycled.zip](https://github.com/user-attachments/files/17281569/monomers-cycled.zip)
2. Switch to Micro mode
![2024-10-07_19h16_31](https://github.com/user-attachments/assets/583f315d-3488-4c23-91e0-e6fef6ca86c7)
3. Save as CML, CDX, CDXML, Base 64 CDX
4. Open saved files

**Actual behavior**
Upon reopening the CML, CDX, CDXML, Base 64 CDX0 files, the structure appears distorted, with bonds incorrectly placed, resulting in a non-cyclic structure (as shown in the screenshot). The original intended shape and arrangement of monomers are lost.
![2024-10-07_19h16_21](https://github.com/user-attachments/assets/4b885e0e-86c0-4cbe-ba49-81e06295e435)
Screen from CDX also not fine:
![image](https://github.com/user-attachments/assets/da6c92c3-6fe3-4b77-9c1a-f9b2e4f7d4aa)

**Expected behavior**
The saved structure should maintain its original form upon reopening, appearing as a cyclic structure similar to the screenshot.

![2024-10-07_19h16_31](https://github.com/user-attachments/assets/583f315d-3488-4c23-91e0-e6fef6ca86c7)

**Desktop:**
- OS: Windows 11
- Browser Chrome
- Version 128.0.6613.120 (Official Build) (64-bit)

**Ketcher version**
[Version 2.26.0-rc.1]
**Indigo version**
[Version 1.25.0-rc.1]
Bug found during testing: https://github.com/epam/ketcher/issues/5400

Contributor guide

No contributing guide indexed for this repository

Research direction

Start by reproducing the report with monomers-cycled.zip in Indigo/Ketcher using Micro mode, then save and reopen each listed CML, CDX, CDXML, and Base64 CDX format. Compare the reopened structure with the original cyclic arrangement; done means bonds and monomer geometry remain correct in every format.

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

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