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After save and load a MOL V3000 file in macro and micro mode, bond connections are changed, and the microstructures are shifted #5887

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Zhirnoff opened this issue Oct 30, 2024 · 1 comment · Fixed by #5904 or #5892
Closed

After save and load a MOL V3000 file in macro and micro mode, bond connections are changed, and the microstructures are shifted #5887

Zhirnoff opened this issue Oct 30, 2024 · 1 comment · Fixed by #5904 or #5892
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@rrodionov91
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bug Export to MOL Micro-Macro Bucket: Bugs related to Micro structures on Macro mode Priority: High User's Feedback
Milestone
Ketcher 2.26.0-rc.8

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@Zhirnoff
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Zhirnoff commented Oct 30, 2024 •
edited
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Steps to Reproduce

  1. Open file in micro mode (It's important because if you open the file in macro mode, the structures are shifted)
    template009.zip

  2. Switch to Macro mode->Flex mode (align the structure if it is distorted after switching mods)

  3. Save to MOL V3000

  4. Open saved MOL V3000 file

Note: I tried the same on a local build with Version 1.26.0-dev.3, and after saving in MOL V3000 and opening the saved file, the bond connections do not change
File saved in Version 1.26.0-dev.3
File.zip

Example of initial structure:
2024-10-30_15h45_52

Actual behavior
After opening a saved MOL V3000 file in macro mode and in micro mode, bond connections are changed, and the microstructures are shifted
2024-10-30_16h02_37

Expected behavior
After opening a saved MOL V3000 file in macro mode and in micro mode, bond connections are preserved, and the microstructures are not shifted
2024-10-30_15h45_52

Desktop:

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

Ketcher version
[Version 2.26.0-rc.6]
Indigo version
[Version 1.25.0-rc.4]

Bug on Indigo side: epam/Indigo#2594

#188497033
@Zhirnoff Zhirnoff changed the title After opening a saved MOL V3000 file in macro mode, bond connections are changed, and the microstructures are shifted Loading a MOL V3000 file in macro mode, bond connections are changed, and the microstructures are shifted Nov 4, 2024
@Zhirnoff Zhirnoff changed the title Loading a MOL V3000 file in macro mode, bond connections are changed, and the microstructures are shifted After save and load a MOL V3000 file in macro mode, bond connections are changed, and the microstructures are shifted Nov 4, 2024
@Zhirnoff Zhirnoff changed the title After save and load a MOL V3000 file in macro mode, bond connections are changed, and the microstructures are shifted After save and load a MOL V3000 file in macro and micro mode, bond connections are changed, and the microstructures are shifted Nov 4, 2024
@Zhirnoff Zhirnoff mentioned this issue Nov 4, 2024
Closed
@rrodionov91 rrodionov91 self-assigned this Nov 4, 2024
rrodionov91 added a commit that referenced this issue Nov 4, 2024
@rrodionov91
#5887 - After save and load a MOL V3000 file in macro and micro mode,…
1b1f599 
… bond connections are changed, and the microstructures are shifted

- made conversion of atomId to string for monomer to atom connections
This was linked to pull requests Nov 4, 2024
#5887 - After save and load a MOL V3000 file in macro and micro mode, bond connections are changed, and the microstructures are shifted #5904
Merged
Updated indigo to 1.26.0-dev.3 #5892
Merged
rrodionov91 added a commit that referenced this issue Nov 4, 2024
@rrodionov91
#5887 - After save and load a MOL V3000 file in macro and micro mode,…
732a1e0 
… bond connections are changed, and the microstructures are shifted (#5904)

- made conversion of atomId to string for monomer to atom connections
@Zhirnoff
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Zhirnoff commented Nov 7, 2024

Tested. Bug fixed for save/load MOL V3000
2024-11-07_10h54_20

Desktop:

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

Ketcher version
[Version 2.26.0-rc.8]
Indigo version
[Version 1.25.0-rc.4]

@AlexeyGirin AlexeyGirin added the Micro-Macro Bucket: Bugs related to Micro structures on Macro mode label Nov 8, 2024
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@rrodionov91 rrodionov91

Labels
bug Export to MOL Micro-Macro Bucket: Bugs related to Micro structures on Macro mode Priority: High User's Feedback
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Milestone
Ketcher 2.26.0-rc.8
3 participants
@rrodionov91 @AlexeyGirin @Zhirnoff