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Reagents: When opening Daylight SMILES and Extended SMILES files with reagent the original structure is distorted #932

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Zhirnoff opened this issue Dec 15, 2022 · 1 comment · Fixed by #1086
Closed

Reagents: When opening Daylight SMILES and Extended SMILES files with reagent the original structure is distorted #932

Zhirnoff opened this issue Dec 15, 2022 · 1 comment · Fixed by #1086
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@even1024
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Bug
Milestone
Indigo-1.11.0-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
    Note: Same behavior with reagent below arrow
    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: epam/ketcher#1703
Related Ketcher issue: epam/ketcher#1930
@Zhirnoff Zhirnoff added the Bug label Dec 15, 2022
@Zhirnoff Zhirnoff added this to the indigo-1.9.0 milestone Dec 15, 2022
@Zhirnoff Zhirnoff mentioned this issue Dec 15, 2022
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@lorken24
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Screenshot 2023-02-13 at 13 18 13

Issue reproduction 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

even1024 added a commit that referenced this issue Mar 29, 2023
@even1024
#932 Reagents: When opening Daylight SMILES and Extended SMILES files…
d260c0b 
… with reagent the original structure is distorted
@even1024 even1024 linked a pull request Apr 3, 2023 that will close this issue
#932 Reagents: When opening Daylight SMILES and Extended SMILES files… #1086
Merged
AlexanderSavelyev pushed a commit that referenced this issue Apr 4, 2023
@even1024
#932 Reagents: When opening Daylight SMILES and Extended SMILES files… (
90f969a 
#1086)

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

* reaction layout

* clang fix

* python formatting fix

* test fix

* test fix

* test fix

* pr comments
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@even1024 even1024

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Indigo-1.11.0-rc.1
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Successfully merging a pull request may close this issue.

#932 Reagents: When opening Daylight SMILES and Extended SMILES files… epam/Indigo
4 participants
@even1024 @vanoprenko @Zhirnoff @lorken24