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SMILES for two arrows reaction works wrong #5641

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AlexeyGirin opened this issue Oct 4, 2024 · 4 comments
Closed

SMILES for two arrows reaction works wrong #5641

AlexeyGirin opened this issue Oct 4, 2024 · 4 comments
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bug Micromolecules canvas Bucket: Micromolecules canvas related issues Priority: High regression Issue was found during regression

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@AlexeyGirin
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Steps to Reproduce

  1. Go to Micromolecules mode
  2. Load from file: two-arrows-and-plus.zip
    image
  3. Open console and run: await ketcher.getSmiles()

Actual behavior
System returns: C1C=CC=CC=1.O>>C1C=CC(C)=CC=1C
image

Expected behavior
System returns: C1C=CC=CC=1.O>>C1C=CC(C)=CC=1C.C1C=CC(C)=CC=1C
image

Versions

  • Ketcher Version 2.25.0-rc.2 Build at 2024-10-03; 18:30:41
  • Indigo Toolkit Version 1.25.0-rc.1.0-g704673fcb-wasm32-wasm-clang-19.0.0
  • Chrome Version 129.0.6668.90 (Official Build) (64-bit)
  • Win10
@AlexeyGirin AlexeyGirin added bug Priority: High regression Issue was found during regression Micromolecules canvas Bucket: Micromolecules canvas related issues labels Oct 4, 2024
@AlexeyGirin AlexeyGirin added this to the Ketcher 2.26.0-rc.2 milestone Oct 4, 2024
@AlexeyGirin AlexeyGirin changed the title SMILES for two arrows reaction is wrong now SMILES for two arrows reaction works wrong Oct 4, 2024
@samellis
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samellis commented Oct 4, 2024

I noticed this too. Just to add, from my limited testing of this previously, I believe it's only the final product returned. Not noticeable in this case as the intermediate and product are the same, but if you had A -> B -> C I believe that the returned result would be A->C. Ideal and expected behaviour would be full representation of what is drawn.

@AlexeyGirin
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@AnnaKosol told that @AlexanderSavelyev told her that it is not a bug and works as expected

@NataliaLoginova
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discussed with @AlexeyGirin, this ticket can be closed

@AlexeyGirin
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Not a bug.

@AlexeyGirin AlexeyGirin closed this as not planned Won't fix, can't repro, duplicate, stale Oct 15, 2024
@AlexeyGirin AlexeyGirin removed this from the Ketcher 2.26.0-rc.2 milestone Oct 15, 2024
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Labels
bug Micromolecules canvas Bucket: Micromolecules canvas related issues Priority: High regression Issue was found during regression
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