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Export to HELM works wrong if canvas loaded from MOL 3000 #2622

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AlexeyGirin opened this issue Nov 8, 2024 · 0 comments
Open

Export to HELM works wrong if canvas loaded from MOL 3000 #2622

AlexeyGirin opened this issue Nov 8, 2024 · 0 comments
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Bug Hydrogen bonds Bucket: Bugs related to Hydrogen bonds Priority: Medium

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@AlexeyGirin
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AlexeyGirin commented Nov 8, 2024

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
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Labels
Bug Hydrogen bonds Bucket: Bugs related to Hydrogen bonds Priority: Medium
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