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Saving to MOL 3000 cause template data loss that causes wrong export to HELM #2622

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AlexeyGirin opened this issue Nov 8, 2024 · 1 comment · Fixed by #2714
Closed

Saving to MOL 3000 cause template data loss that causes wrong export to HELM #2622

AlexeyGirin opened this issue Nov 8, 2024 · 1 comment · Fixed by #2714
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@AliaksandrDziarkach
Labels
Bug Hydrogen bonds Bucket: Bugs related to Hydrogen bonds Priority: Medium
Milestone
Indigo-1.28.0-rc....

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@AlexeyGirin
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AlexeyGirin commented Nov 8, 2024 •
edited
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Steps to Reproduce

  1. Go to Macro - Flex mode
  2. Load from file: Export to HELM works wrong if canvas loaded from MOL 3000.zip
    image
  3. Save canvas to HELM

Actual behavior
Export result contains inline SMILES: PEPTIDE1{[N([*:1])[C@H](C([*:2])=O)C |$;_R1;;;_R2;;$|]}|PEPTIDE2{[C([*:2])([C@H](CS[*:3])N[*:1])=O |$;_R2;;;;_R3;;_R1;$|]}$PEPTIDE1,PEPTIDE2,1:pair-1:pair$$$V2.0
image

Expected behavior
Export result contains peptides aliases (from library): PEPTIDE1{A}|PEPTIDE2{C}$PEPTIDE1,PEPTIDE2,1:pair-1:pair$$$V2.0
image

Versions

  • Ketcher Version 2.27.0-rc.1 Build at 2024-11-05; 14:55:18
  • Indigo Toolkit Version 1.26.0-rc.1.0-g904d2d992-wasm32-wasm-clang-19.0.0
  • Chrome Version 130.0.6723.117 (Official Build) (64-bit)
  • Win10

Found while testing - #2460
@AlexeyGirin AlexeyGirin added Bug Priority: Medium Hydrogen bonds Bucket: Bugs related to Hydrogen bonds labels Nov 8, 2024
@AlexeyGirin AlexeyGirin changed the title Export to HELM works wrong if canvas loaded from MOL 3000 Saving to MOL 3000 cause template data loss that causes wrong export to HELM Dec 2, 2024
@AliaksandrDziarkach AliaksandrDziarkach self-assigned this Dec 26, 2024
AliaksandrDziarkach added a commit that referenced this issue Dec 27, 2024
@AliaksandrDziarkach
#2622 - Saving to MOL 3000 cause template data loss that causes wron…
5eb9ccc 
…g export to HELM

Fix code. Add UT
@AliaksandrDziarkach AliaksandrDziarkach linked a pull request Dec 27, 2024 that will close this issue
#2622 - Saving to MOL 3000 cause template data loss that causes wrong export to HELM #2714
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AlexanderSavelyev pushed a commit that referenced this issue Dec 27, 2024
@AliaksandrDziarkach
#2622 - Saving to MOL 3000 cause template data loss that causes wron…
43871ef 
…g export to HELM (#2714)
@Zhirnoff
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Zhirnoff commented Jan 2, 2025

Tested. Bug fixed.
2025-01-02_13h16_19

Desktop:

  • OS: Windows 11
  • Browser Chrome
  • Version 131.0.6778.205 (Official Build) (64-bit)

Ketcher version
[Version 3.0.0-rc.1]
Indigo version
[Version 1.28.0-rc.1]

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@AliaksandrDziarkach AliaksandrDziarkach

Labels
Bug Hydrogen bonds Bucket: Bugs related to Hydrogen bonds Priority: Medium
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Milestone
Indigo-1.28.0-rc.1 (Stabilization)
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#2622 - Saving to MOL 3000 cause template data loss that causes wrong export to HELM epam/Indigo
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@even1024 @rrodionov91 @AliaksandrDziarkach @AlexeyGirin @Zhirnoff