Indigo icon indicating copy to clipboard operation
Indigo copied to clipboard

Aromatize, Calculate SIP, Check Structure, Calculated Values do not work with structures with 'Any', 'Single/Double', 'Single/Aromatic', 'Double/Aromatic' bonds

Open ViktoriiaFedotkina opened this issue 3 years ago • 3 comments

Steps to reproduce:

  1. Create any structure
  2. Add any of 'Any', 'Single/Double', 'Single/Aromatic', 'Double/Aromatic' bond
  3. try /aromatize, /dearomatize, /calculate_cip, /calculate

Actual result: These functions don't work as structs received from them are not valid

Expected result: The functions work

Example of request request.zip

ViktoriiaFedotkina avatar Nov 19 '21 09:11 ViktoriiaFedotkina

Clarified with @Alena-Guznischeva: we need to use the same error window for all server functions (for both: standalone and remote mode). @AlexanderSavelyev please clarify the priority of the issue.

AllaZhbanova avatar Dec 23 '21 10:12 AllaZhbanova

The expected result for the ticket is not correct. It is not possible to do all operations for a structure with query features. The expected should be to return appropriate error message e.g. dearomatize can't be done for a query molecule. Also, we might want to create a feature request in future, if the canvas has several structures and some of them do not contain any query information, then calculate CIP and aromatize/dearomatize should work (not calculate properties) but it should be discussed additionally.

AlexanderSavelyev avatar Dec 23 '21 11:12 AlexanderSavelyev

aromatize and check works CIP and calculate does not work

AlexanderSavelyev avatar Sep 16 '22 10:09 AlexanderSavelyev