epam / Indigo

Universal cheminformatics toolkit, utilities and database search tools
http://lifescience.opensource.epam.com
Apache License 2.0
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Preview: CHEM are ignored without any messages or incorrect message while we save sequence with CHEM to IDT #1958

Closed NadezhdaPeskun closed 6 days ago

NadezhdaPeskun commented 1 month ago

Steps to Reproduce Scenario 1

  1. Switch to Macro
  2. Open KET file with CHEM ketcher (middle Chem).zip
  3. try to save to IDT image

Scenario 2

  1. Open KET file with only CHEM ketcher (only Chems).zip

  2. try to save to IDT >> empty IDT file is created ketcher (Empty from only Chems).zip

Empty IDT with Chem

Scenario 3

  1. Open KET file with only CHEM ketcher (Chem first).zip

  2. try to save to IDT >> empty IDT file is created Chem-Sugar

Actual behavior CHEM are ignored without any messages or incorrect error message while Chem linked to Sugar.

Expected behavior According to BA solution:

We should have message for CHEM as for Peptides if Chem is not in IDT library "Cannot save molecule in IDT format - monomer(s)… doesn’t have IDT code."

as per - https://github.com/epam/ketcher/issues/4495

Related:

Win11 Chrome: Version 123.0.6312.123 (Official Build) (64-bit)

Ketcher [Version 2.22-rc.1] CI [Indigo Toolkit] CI Version 1.21.0-rc.1