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Macro: V3000 export: leaving groups are displayed as side chain connections for standard presets added to canvas #1598

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Zhirnoff opened this issue Jan 22, 2024 · 5 comments · Fixed by #1606 or #1735
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@Zhirnoff
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Zhirnoff commented Jan 22, 2024

Steps to Reproduce

  1. Go to 'Macromolecules'
  2. Add several RNA presets on canvas (for ex. A, C, G) and connect them with bonds.
  3. Remove the last phosphate
  4. Go to 'Open structure' -> 'Paste from clipboard' (AG: Seems it is mol v3000 way)
  5. Type RNA:ACG
  6. Save to mol file
  7. Open this file in another sketcher

Actual behavior
Sequences look different.
The one, that was created on canvas, has explicit living groups connected to the main sequence.
Chemical structure is correct for both sequences.

Expected behavior
Sequences should look the same. Leaving groups should be hidden inside Sgroup.

Screenshots
image

Sequence_vs_preset_on_canvas_export_v3000.zip
ketcher (24).zip

Desktop (please complete the following information):

  • OS: Windows 10 Pro
  • Browser Chrome
  • Version 120.0.6099.130 (Official Build) (64-bit)

Ketcher version [e.g. v2.4.2].
Version 2.18.0-rc.2
Indigo Toolkit
Version 1.18.0-rc.3.0-ge65b5cde3-wasm32-wasm-clang-12.0.0

@Zhirnoff Zhirnoff added the Bug label Jan 22, 2024
@Zhirnoff Zhirnoff added this to the Indigo-1.18.0-rc.4 milestone Jan 22, 2024
@even1024 even1024 changed the title Macro: V3000 export: living groups are displayed as side chain connections for standard presets added to canvas Macro: V3000 export: leaving groups are displayed as side chain connections for standard presets added to canvas Jan 25, 2024
even1024 added a commit that referenced this issue Jan 25, 2024
… connections for standard presets added to canvas (#1606)
AlexanderSavelyev pushed a commit that referenced this issue Jan 26, 2024
… side chain connections for standard presets added to canvas (#1609)
@Zhirnoff
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Zhirnoff commented Feb 2, 2024

@even1024 When exporting a single chain on canvas to external editor, everything appears normal, and hydrogens are not shown. However, when exporting two chains, they overlap, and one of the chains displays hydrogens. Additionally, when saving in mol V3000 format, SEQID is not assigned to the second structure.
2024-02-01_20h51_43

2024-02-02_14h49_05.mp4

File saved in Ketcher: structure.zip
File saved in external editor: ExternalEditor.zip

@AlexeyGirin
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MOved to RC7 since we decided to release RC6 today because it has all features for Query Features Phase II done and remained tasks (Macromolecules) definitely out of scope

@Zhirnoff
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As I wrote above when exporting two chains, they overlap each other. This behavior has not been fixed.

2024-02-19_11h19_47.mp4

files.zip

@AlexeyGirin
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Not fully fixed.
**Actual behavior **
System creates mol file with RNAs stacked in one
image

**Expected behavior **
System creates mol file with one RNA above other
image

@AlexeyGirin
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Non fixed part moved to #1877

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