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Export to SMILES works wrong if loaded from MOL #2708

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AlexeyGirin opened this issue Dec 20, 2024 · 0 comments
Open

Export to SMILES works wrong if loaded from MOL #2708

AlexeyGirin opened this issue Dec 20, 2024 · 0 comments
Labels
Export to Extended SMILES Bucket: Bugs related to Export to Extended SMILES Export to MOL Bucket: Export to MOL related issues Mol v2000 Loader Replacement Issues related to replacement Ketcher mol loader with Indigo one Priority: Medium regress found by autotest Severity: Medium Medium level visibility to the user Test Automation affected That issue affect on existed auto test, please update screenshots after fix
Milestone
Indigo-1.29.0-rc.1

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@AlexeyGirin
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Steps to Reproduce

  1. Go to Molecules mode
  2. Load from MOL: different-features.mol.zip
    image
  3. Export canvas to SMILES

Actual behavior
Export result: S=CC(F)CCCCC[C@@](CCO)/C=C/[C@@](N)CCC[C]C([13C]CC([C+2]CC(CC%91)CC(C)CCC)CCC)CC%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_R2;_R1$,SgD:8:Purity:::: :,rb:32:*,u:3|

Expected behavior
Export result: S=CC(F)CCCCC[C@@](CCO)/C=C/[C@@](N)CCC[C]C([13C]CC([C+2]CC(CC%91)CC(C)CCC)CCC)CC%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_R2;_R1$,SgD:8:Purity:Purity = 50%::: :,rb:32:*,u:3|

Versions

  • Ketcher Version 2.28.0-rc.3 Build at 2024-12-11; 14:32:57
  • Indigo Version 1.27.0-rc.1.0-g8d656a341-wasm32-wasm-clang-19.0.0
  • Chrome Version 131.0.6778.109 (Official Build) (64-bit)
  • Win10
@AlexeyGirin AlexeyGirin added Priority: Medium Export to MOL Bucket: Export to MOL related issues Export to Extended SMILES Bucket: Bugs related to Export to Extended SMILES Severity: Medium Medium level visibility to the user Test Automation affected That issue affect on existed auto test, please update screenshots after fix regress found by autotest labels Dec 20, 2024
@AlexeyGirin AlexeyGirin added this to the Indigo-1.28.0-rc.2 milestone Dec 20, 2024
@AlexeyGirin AlexeyGirin added the Mol v2000 Loader Replacement Issues related to replacement Ketcher mol loader with Indigo one label Jan 13, 2025
@AlexeyGirin AlexeyGirin changed the title [Replace Ketcher mol loader with Indigo] Export to SMILES works wrong if loaded from MOL Export to SMILES works wrong if loaded from MOL Jan 15, 2025
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Labels
Export to Extended SMILES Bucket: Bugs related to Export to Extended SMILES Export to MOL Bucket: Export to MOL related issues Mol v2000 Loader Replacement Issues related to replacement Ketcher mol loader with Indigo one Priority: Medium regress found by autotest Severity: Medium Medium level visibility to the user Test Automation affected That issue affect on existed auto test, please update screenshots after fix
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Milestone
Indigo-1.29.0-rc.1
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@AlexeyGirin