epam / ketcher

Web-based molecule sketcher
https://lifescience.opensource.epam.com/ketcher/demo.html
Apache License 2.0
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Ketcher part: Micro and macro structures connected through attachment points cannot be opened after save in CDXML format in micro mode (in MOL it opens slightly wrong structure)) #4868

Open AlexeyGirin opened 2 weeks ago

AlexeyGirin commented 2 weeks ago

Original issue was created in Indigo - https://github.com/epam/Indigo/issues/1993 @even1024 told that he did his part and now it require Ketcher side change to be done. As for mol format - it doesn't create corrupted file (it is possible to load) but resulted molecule is wrong

Summary Micro and macro structures connected through attachment points cannot be opened after save in CDXML format in micro mode

Steps to Reproduce

  1. Open Ketcher.
  2. Draw a benzene ring
  3. Add an attachment point to the benzene ring via right click menu
  4. Switch to Macro mode and connect attachment point to a macro structure
  5. Switch to Micro mode
  6. Save structure in CDXML format
  7. Open saved file

If it is not possible to draw the structure, then you can open the prepared file (you just need to open it in macro mode and then switch to micro mode): ketcher (53).zip

Expected behavior Micro and macro structures connected through attachment points can be opened after save in CDXML format in micro mode 2024-06-06_14h02_50

Actual behavior Micro and macro structures connected through attachment points cannot be opened after save in CDXML format in micro mode 2024-06-06_16h14_38 2024-06-06_16h14_54 2024-06-06_16h15_01

Desktop (please complete the following information):

Ketcher version [Version 2.22.0-rc.2] Indigo version [Version 1.21.0-rc.1]

Refers to feature: https://github.com/epam/ketcher/issues/4530

Attached saved files:

ketcherCDXML (1).zip

AlexeyGirin commented 1 week ago

Split to mol (keep release) and CDXML (move to next release)

AlexeyGirin commented 1 week ago

Moved to 2.23 rc1 as agreed with @AlexanderSavelyev