epam / Indigo

Universal cheminformatics toolkit, utilities and database search tools
http://lifescience.opensource.epam.com
Apache License 2.0
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Preview: Unsplit monomer couldn't be saved to SMARTS #2036

Closed AlexeyGirin closed 3 months ago

AlexeyGirin commented 4 months ago

Steps to Reproduce

  1. Go to Macromolecules mode - Flex mode
  2. Open RNA tab - Nucleotides section
  3. Put any monomers from that section to the canvas (it was 5AmdA in my case) image
  4. Switch to Micro mode
  5. Save canvas to SMARTS

Actual behavior System throws an error: Convert error! Given string could not be loaded as (query or plain) molecule or reaction, see the error messages: 'RXN loader: bad header {', 'molecule: casting to molecule is invalid' image

Expected behavior [H]-[#8]-[#6]/[#6]1-[#6](\[#8]-[#15](-[H])(-[#8])=[#8])-[#6]-[#6](/[#7]2-[#6]=[#7]-[#6]3-[#6](-[#7])=[#7]-[#6](-[#7])=[#7]-[#6]=3-2)-[#8]-1

Versions

Issue found while testing - https://github.com/epam/ketcher/issues/4382

Zhirnoff commented 3 months ago

Tested. Bug fixed. 2024-07-16_13h38_51 2024-07-16_13h48_17

Desktop:

Ketcher version [Version 2.23.0-rc.3] Indigo version [Version 1.22.0-rc.3]