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Important warnings are missed if we try to save molecule with attachment points to Daylight SMARTS/SMILES #4798

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AlexeyGirin opened this issue Jun 6, 2024 · 0 comments
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Micromolecules canvas Bucket: Micromolecules canvas related issues Priority: Medium

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@AlexeyGirin
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AlexeyGirin commented Jun 6, 2024

Steps to Reproduce

  1. Load from file: Few attachment point for molecule causes wrong warning if we trying to save molecule to Mol.zip
    OR manually create following configuration on the canvas:
    image
  2. Try to save canvas to Daylight SMARTS (same for SMILES)
  3. Go to Warnings tab

Actual behavior
Warning tab doesn't contain any warning that current format doesn't support s-groups and attachment points so
In Daylight SMARTS the structure will be saved without S-groups
In Daylight SMARTS the structure will be saved without attachment points.
image

Expected behavior
Warning tab contains warnings:
In Daylight SMARTS the structure will be saved without S-groups
In Daylight SMARTS the structure will be saved without attachment points.
image

Same problem for Daylight SMILES - no warning that In Daylight SMARTS the structure will be saved without attachment points.

Same problem for InChl - no warning that In InChl the structure will be saved without attachment points.

Same problem for InChl AuxInfo - no warning that In InChl AuxInfo the structure will be saved without attachment points.

Same problem for InChlKey - no warning that In InChlKey the structure will be saved without attachment points.

As per requirements:

Should we support save to:
We support all formats that support s-groups and attachment points
If no - just got it lost in save file + warning in save dialog

Versions:

  • Indigo Toolkit Version 1.21.0-rc.1.0-g9194599b2-wasm32-wasm-clang-19.0.0
  • Ketcher Version 2.22.0-rc.2 Build at 2024-06-03; 18:43:00
  • Chrome Version 125.0.6422.142 (Official Build) (64-bit)
  • Windows 10

Issue found while testing #4530

@AlexeyGirin AlexeyGirin added this to the Ketcher 2.23.0-rc.1 milestone Jun 6, 2024
@AlexeyGirin AlexeyGirin changed the title Important warnings are missed if we try to save molecule with attachment points to Daylight SMARTS Important warnings are missed if we try to save molecule with attachment points to Daylight SMARTS/SMILES Jun 6, 2024
@AlexeyGirin AlexeyGirin added the Micromolecules canvas Bucket: Micromolecules canvas related issues label Jun 6, 2024
@AlexeyGirin AlexeyGirin removed the bug label Jan 16, 2025
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Labels
Micromolecules canvas Bucket: Micromolecules canvas related issues Priority: Medium
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