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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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Issues while saving a structure in the 'Daylight SMARTS' format #1641

Open Svetlana-Asinovskaia opened 2 years ago

Svetlana-Asinovskaia commented 2 years ago

Issue 1 Steps to Reproduce

  1. Create a structure on the canvas (e.g. chain).
  2. Select one of the atoms.
  3. Click the 'Periodic Table' button.
  4. Click the 'Not List' radiobutton.
  5. Select several elements and click the 'Add' button.
  6. Save the structure in the 'Daylight SMARTS' format.
  7. Open it.

Expected behavior The structure is opened with Not List atoms.

Actual behavior The structure is opened without Not List atoms.

Screenshots 2022-05-24_09h36_59

Note:

  1. When only one atom is selected as Not List it will be present in the structure after opening.
  2. The warning 'Structure contains query properties of atoms and bonds that are not supported in the SMARTS. Query properties will not be reflected in the file saved.' is displayed in both cases (when Not List contains one element and several elements). It's not clear which query features can be saved as .smarts

Desktop (please complete the following information):

Ketcher version Ketcher v2.4.2-344-gaa06de9b

AndreiMazol commented 2 years ago

Related issue: https://github.com/epam/Indigo/issues/764