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 SMILES #2036

Open AlexeyGirin opened 2 days ago

AlexeyGirin commented 2 days 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