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Aromatize/Dearomatize doesn't work for Phenylalanine mustard (Aromatic molecule from Template Library)

Open AlexeyGirin opened this issue 1 year ago • 4 comments

Steps to Reproduce

  1. Put Phenylalanine mustard (Aromatic molecule from Template Library) on the canvas
  2. Press Aromatize button (Alt+A) or Dearomatize button (Ctrl+Alt+A)

https://github.com/epam/Indigo/assets/26869421/c5afb6c1-6e03-4616-9579-90a90a39b7da

Actual behavior System throws exception: image

Expected behavior System aromatize the molecule

Issue found while testing https://github.com/epam/Indigo/issues/1446

Desktop (please complete the following information):

  • OS: Win10
  • Browser Chrome Version 120.0.6099.130 (Official Build) (64-bit)

Ketcher version [e.g. v2.4.2]. Ketcher Version 2.18.0+dev.1 Build at 2024-01-11; 13:21:50 Indigo Toolkit Version 1.18.0-dev.4+1452.0-gaf1efce67-x86_64-linux-gnu-11.4.0

AlexeyGirin avatar Jan 13 '24 13:01 AlexeyGirin

It is not a query-specific issue

AliaksandrDziarkach avatar Jan 18 '24 11:01 AliaksandrDziarkach

Should work, with/out exceptions

AlexeyGirin avatar Jan 25 '24 14:01 AlexeyGirin

Seems something is wrong with bond type image

AlexeyGirin avatar Jan 25 '24 14:01 AlexeyGirin

Minimal structure to reproduce:

  Ketcher  1252418 82D 1   1.00000     0.00000     0

  2  2  0  0  0  0  0  0  0  0999 V2000
   14.5296   -8.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7822  -10.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  10    0  0
  1  2  7  10    0  0
M  END

AliaksandrDziarkach avatar Jan 25 '24 15:01 AliaksandrDziarkach

Moved to Refined Backlog since not fixed over 2 releases

AlexeyGirin avatar Apr 17 '24 19:04 AlexeyGirin