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Some bonds from ChemDraw don't display correctly in the Ketcher. #1796

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NadezhdaPeskun opened this issue Mar 11, 2024 · 2 comments · Fixed by #1830, #1829, #1894 or #1895
Closed

Some bonds from ChemDraw don't display correctly in the Ketcher. #1796

NadezhdaPeskun opened this issue Mar 11, 2024 · 2 comments · Fixed by #1830, #1829, #1894 or #1895
Labels
CDX-ChemDraw Bucket: Save/View/Open of CDX forrmat related issues Priority: High

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@NadezhdaPeskun
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Steps to Reproduce

  1. Use Indigo library (Bingo cartridge). Describe environment
  2. Open ChemDraw CDX file with default Bonds [02 Bonds ChemDraw - part.zip] >> Error1 not all bonds are correct

Expected behavior
We should be able to open all bonds from ChemDraw in the Ketcher app.

Actual behavior
Error1 Some bonds from ChemDraw don't display correctly in the Ketcher
Also, see #1787
Kindly see attachment file
#1775

Attachments
02 Bonds ChemDraw - part.zip

Error1
cdx from ChemDarw - Bonds incorrect

Versions
• OS: Windows 10 Pro (version 22H2) x64
• Browser: Сhrome
• Version: (122.0.6261.95) x64
Ketcher version 2.19.0 – rc.1
Indigo Toolkit
Version 1.18.0-rc.6.0-g98bf384e0-x86_64-linux-gnu-11.2.1

@NadezhdaPeskun NadezhdaPeskun changed the title Some Bonds from ChemDraw don't open in the Ketcher Some bonds from ChemDraw don't display correctly in the Ketcher. Mar 11, 2024
@NadezhdaPeskun NadezhdaPeskun added Bug CDX-ChemDraw Bucket: Save/View/Open of CDX forrmat related issues labels Mar 11, 2024
AliaksandrDziarkach added a commit that referenced this issue Mar 15, 2024
AliaksandrDziarkach added a commit that referenced this issue Mar 15, 2024
… the Ketcher.

Add support for missed bond types. Add UT.
@AlexeyGirin
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AlexeyGirin commented Mar 27, 2024

Not fully fixed.
Some bonds such as "Double tautomeric" and "Double bold" are not shown correct in Ketcher

  1. "Double tautomeric" - shown as Aromatic but should be Single/Double
    Shown: image
    Expected: image
    As per ref.document:
    image

  2. "Double bold" - shown as "blank" or empty type but should be Double
    Shown: image
    Expected: image
    As per ref.document:
    image

As per reference: ChemDraw_17_manual.pdf

Use following CDX to reproduce: Not fully fixed.zip
Open it in Ketcher.

  • Indigo Toolkit Version 1.19.0-rc.2.0-g6c0e3fecf-x86_64-linux-gnu-11.2.1
  • Ketcher Version 2.20.0-rc2 Build at 2024-03-27; 08:30:51
  • Chrome Version 122.0.6261.70 (Official Build) (64-bit)
  • Win10

@AlexeyGirin
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Fixed.
image

  • Indigo Version 1.19.0-rc.3.0-gf2d7689b-wasm32-wasm-clang-12.0.0
  • Ketcher Version 2.20.0-rc2 Build at 2024-03-27; 08:30:51
  • Chrome Version 122.0.6261.70 (Official Build) (64-bit)
  • Win10

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