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Unknown 'a' CIP stereochemistry cause error in CDXML parser #2603

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Zhirnoff opened this issue Nov 1, 2024 · 2 comments · Fixed by #2611, #2612 or #2613
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Unknown 'a' CIP stereochemistry cause error in CDXML parser #2603

Zhirnoff opened this issue Nov 1, 2024 · 2 comments · Fixed by #2611, #2612 or #2613
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Bug CDX-ChemDraw Bucket: Save/View/Open of CDX forrmat related issues Customer Feedback Priority: High

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@Zhirnoff
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Zhirnoff commented Nov 1, 2024

Description:
When copying a structure from ChemDraw (version 23.1.2) and pasting it into Ketcher, a reaction arrow is pasted instead of the intended structure. This issue is specific to certain example structures and was not reproducible in older versions of ChemDraw. Similar-sized molecules do not exhibit this behavior, indicating that it may be specific to certain structural characteristics.

Steps to Reproduce:

  1. Open ChemDraw (version 23.1.2) and load structure files.zip
  2. Copy the structure using Ctrl + C.
  3. Open Ketcher and paste the copied structure.

Note: If we paste the structure, for example, into Word, it pastes correctly.

Actual behavior
Instead of the structure, a reaction arrow is pasted into Ketcher, sometimes nothing is pasted at all. The issue seems to occur only with specific example structures provided by the user.
2024-11-01_12h33_06

Expected behavior
The structure from ChemDraw should paste correctly into Ketcher without any alterations.
This is how the structure should look in Ketcher:
2024-11-01_16h50_55

This is how the structure looks in ChemDraw:
2024-11-01_12h33_18

Desktop:

  • OS: Windows 11
  • Browser Chrome
  • Version 128.0.6613.120 (Official Build) (64-bit)

Ketcher version
[Version 2.26.0-rc.6]
Indigo version
[Version 1.25.0-rc.4]

#188509377

@Zhirnoff Zhirnoff added Bug Priority: High Customer Feedback CDX-ChemDraw Bucket: Save/View/Open of CDX forrmat related issues labels Nov 1, 2024
@rrodionov91 rrodionov91 self-assigned this Nov 4, 2024
@rrodionov91 rrodionov91 transferred this issue from epam/ketcher Nov 5, 2024
@rrodionov91 rrodionov91 added this to the Indigo-1.25.0-rc.5 milestone Nov 5, 2024
@rrodionov91 rrodionov91 removed their assignment Nov 5, 2024
@AliaksandrDziarkach AliaksandrDziarkach self-assigned this Nov 5, 2024
@AliaksandrDziarkach AliaksandrDziarkach changed the title A structure copied from ChemDraw pastes as a reaction arrow in Ketcher, and sometimes nothing is pasted at all Unknown 'a' CIP stereochemistry cause error in CDXML parser Nov 5, 2024
@AliaksandrDziarkach
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Error caused by unknown 'a' CIP stereochemistry option.
In cdxml it saved as 'AS="a"'.
Need to fix parser to avoid errors on unknown CIP stereo options.
Also latest Chemdraw shoud be checked to find what this option means.

@AlexeyGirin
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Verified.
image

  • Ketcher Version 2.26.0-rc.9 Build at 2024-11-11; 12:01:35
  • Indigo Toolkit Version 1.25.0-rc.5.0-g45d28b8ca-wasm32-wasm-clang-19.0.0
  • Chrome Version 130.0.6723.117 (Official Build) (64-bit)
  • Win10

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