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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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Radicals rendering incorrectly after saving structure in InChi and InChi Auxinfo. #37

Open AlexanderSavelyev opened 4 years ago

AlexanderSavelyev commented 4 years ago

Steps to reproduce

  1. Create any structure, for example, chain.
  2. Double click with SelectionTool at any atom.
  3. Note this atom as monoradical. Click OK.
  4. Double click with SelectionTool at another atom.
  5. Note this atom as diradical (singlet). Click OK.
  6. Double click with SelectionTool at another atom.
  7. Note this atom as diradical (triplet). Click OK.
  8. Click "Save as..." button.
  9. Select InChi format. Click "Save to file".
  10. Click "Save as..." button.
  11. Select InChi Auxinfo format. Click "Save to file".
  12. Clear the canvas.
  13. Open the file saved at 9th and 11th steps one by one.

Actual result Radicals are replaced with other radicals or with charge. For InChi: image

For InChi Auxinfo: image

Expected result The radicals are displayed at the same way as before saving.

AllaZhbanova commented 2 years ago

https://github.com/epam/Indigo/issues/526