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epam / ketcher

Web-based molecule sketcher
https://lifescience.opensource.epam.com/ketcher/demo.html
Apache License 2.0
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The structure with query atom properties can be saved in SMARTS-format but cannot be opened. #34

Open AlexanderSavelyev opened 4 years ago

AlexanderSavelyev commented 4 years ago

Steps to reproduce:

  1. Launch Editor.
  2. Create any structure, for example, chain.
  3. Double click any structure atom.
  4. Select any value for any query atom property, for example, Ring bond count. Click OK.
  5. Click "Save as..." button.
  6. Select Dayligt SMART format. Click "Save to file".
  7. Clear the canvas.
  8. Open saved at 6 step structure.

Actual result: The error message appears at the screen: "Indigo Exception: molecule auto loader: SMILES loader: empty atom?" image

Expected result: I suppose that there are two varioants to solve this problem: 1) We should support such structure and Ketcher should open them in correct way. 2) If the first variant is impossible, we should not to allow user to save such structures, warn user with message. The possibility of saving the files that cannot be opened should be disabled.

MagomedGasanov commented 3 years ago

Related issue https://github.com/epam/Indigo/issues/463

AndreiMazol commented 2 years ago

Moved to release 2.5 cc: @AllaZhbanova