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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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Impossible to save nested S-Groups in Extended SMILES and SMARTS formats #38

Open AlexanderSavelyev opened 4 years ago

AlexanderSavelyev commented 4 years ago

Steps to reproduce:

  1. Open attached Combination_Sgroups.molfile in Ketcher. Combination_Sgroups.mol Combination_Sgroups.zip
  2. Click the Save As button. Choose the 'Extended SMILES' format.

Actual Result: Error message appears: Convert error! IndigoException: SMILES saver: overlapping (nested?) repeating units can not be saved. The developer's console contains the message: /v2/indigo/convert 400 (BAD REQUEST)

Expected Result

User should be able to save nested S-Groups in Extended SMILES and SMARTS formats

Note: The same situation can be observed while saving in SMARTS format

AleksandrPokrovskii commented 3 years ago

Related issue https://github.com/epam/Indigo/issues/441