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Reagents: When opening Daylight SMILES and Extended SMILES files with reagent the original structure is distorted #1930

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Zhirnoff opened this issue Dec 15, 2022 · 3 comments
Closed

Reagents: When opening Daylight SMILES and Extended SMILES files with reagent the original structure is distorted #1930

Zhirnoff opened this issue Dec 15, 2022 · 3 comments
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@Nitvex
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bug external Issue depends on external services such as Indigo service
Milestone
Ketcher 2.11.0-rc.1

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@Zhirnoff
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Zhirnoff commented Dec 15, 2022 •
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Steps to Reproduce

  1. Launch Ketcher
  2. Create structure with arrow and reagent molecule above arrow
  3. Save file as Daylight SMILES
  4. Open saved file
  5. Save file as Extended SMILES
  6. Open saved file

Expected behavior
When opening Daylight SMILES and Extended SMILES files with reagent the original structure is NOT distorted

Actual behavior
When opening Daylight SMILES and Extended SMILES files with reagent the original structure is distorted

Attachments
2022-12-14_19h20_48
2022-12-14_19h21_58

Indigo/Bingo version
Version 1.8.3.0-gded13d6dc-x86_64-linux-gnu-11.2.1

Additional context
Ketcher requirements issue: #1703
Related Indigo issue: epam/Indigo#932
@Zhirnoff Zhirnoff added the bug label Dec 15, 2022
@Zhirnoff Zhirnoff added this to the Release 2.8.0 milestone Dec 15, 2022
@Zhirnoff Zhirnoff added the external Issue depends on external services such as Indigo service label Dec 15, 2022
@Zhirnoff Zhirnoff mentioned this issue Dec 15, 2022
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@KonstantinEpam23
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@Zhirnoff can you please attach an example of the file that we can use to reproduce this?

@lorken24
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Screenshot 2023-02-13 at 13 18 13

Reproduced the issue about SMILES formats with reagents.

Reaction with Cl ext sml.cxsmi.zip
Reaction with Cl day sml.smi.zip
Reaction with Cl (1).rxn.zip

@Zhirnoff
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Fixed by related Indigo issue: epam/Indigo#932

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@Nitvex Nitvex

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bug external Issue depends on external services such as Indigo service
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Ketcher 2.11.0-rc.1
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@Nitvex @Zhirnoff @lorken24 @KonstantinEpam23