epam / ketcher

Web-based molecule sketcher
https://lifescience.opensource.epam.com/ketcher/demo.html
Apache License 2.0
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Macro: It is not possible to add the built RNA to the canvas when sugar does not contain R3 attachment point #3615

Closed MartaWilliams closed 5 months ago

MartaWilliams commented 11 months ago

IMPORTANT: Priority has been rose since attempt to put impossible preset beaks the canvas and causes its complete malfunction image

Steps to Reproduce

  1. Go to Ketcher Macromolecules
  2. Click on RNA from the Library on the right and build RNA with sugar with only two AP
    examples: 3SS6(nC65C)oxy/ am6(daA)Rsp
  3. Save it and try to add it to the canvas

Actual behavior Is is possible to save preset without bond between sugar and base. It is not possible to add the built RNA to the canvas when sugar does not contain R3 attachment point

https://github.com/epam/ketcher/assets/82752700/adb54745-32ed-416a-93f0-3ee4104081f9

Expected behavior If sugar added to RNA builder doesn't have R2 or R3 AP, OR phosphate doesn't have R1 AP, OR base doesn't have R1 AP, then the Error message should appear and preset should not be saved. Error message:

If defected preset already exists in library, then it could be added to canvas as a group of monomers, but the bonds should be established only between existing AP. image

Screenshots 2023-11-23_15h11_45

Test case https://github.com/epam/ketcher/issues/3509 https://github.com/epam/ketcher/issues/3475

Zhirnoff commented 10 months ago

Test added to the automation table.

Zhirnoff commented 7 months ago

Placed in 2.21.0-rc.1 since a similar ticket is there https://github.com/epam/ketcher/issues/3816

AlexeyGirin commented 6 months ago

Moved to Refined Backlog since no interest for more than 3 releases

AlexeyGirin commented 5 months ago

Fixed. image