epam / ketcher

Web-based molecule sketcher
https://lifescience.opensource.epam.com/ketcher/demo.html
Apache License 2.0
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Export to SMARTS works wrong - it reverse stereo bonds #5909

Open AlexeyGirin opened 3 weeks ago

AlexeyGirin commented 3 weeks ago

Steps to Reproduce

  1. Go to Micro
  2. Load from file: 5. Unsplit nucleotide 5hMedC (from library).zip image
  3. Expand it image
  4. Press Save button and choose SMILES format

Actual behavior Export result mirrored stereo bonds [#6@]1(/[#6]-[#8]-[H])-[#8]-[#6@@](/[#7]2-[#6]=[#6](-[#6]-[#8])-[#6](-[#7])=[#7]-[#6]-2=[#8])-[#6]-[#6@@]-1\[#8]-[#15](=[#8])(-[#8])-[#8] image

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

Versions

Found while testing - https://github.com/epam/ketcher/issues/5400