epam / Indigo

Universal cheminformatics toolkit, utilities and database search tools
http://lifescience.opensource.epam.com
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Macro: V3000 Export: Complex structure (modified RNA-peptide-disulfide bridge) saved to mol V3000 is displayed improperly in other sketcher (part of the structure left) #1592

Closed olganaz closed 7 months ago

olganaz commented 8 months ago

Environment details (please complete the following information):

Describe the bug The structure created in Ketcher and exported to mol V3000 file looks different in other sketcher (part of the structure is lost)

Steps to Reproduce

  1. Create structure in Ketcher using elements from the library (or open file from attachments) image
  2. Save to mol file
  3. Open mol file in different sketcher.

Additional information

  1. BIOVIA expects the following template name format for molv3000: TEMPLATE 1 AA/Ala/A/
  2. For NATREPLACE=AA/X the following form is expected TEMPLATE 1 AA/Ac/
  3. All CHEMs should be converted to LINKERs - otherwise it will not be displayed in BIOVIA
  4. All SEQIDs should be calculated. Sugar, Base and right Phosphate should have the same SEQID otherwise BIOVIA will not detect the nucleotides.

Expected behavior (The symbols in upper row should be red) image

Actual behavior image

Attachments ketcher_example.zip

Indigo/Bingo version
1.18.0-rc.3.0-ge65b5cde3-wasm32-wasm-clang-12.0.0

Additional context Add any other context about the problem here.

AlexeyGirin commented 8 months ago

MOved to RC7 since we decided to release RC6 today because it has all features for Query Features Phase II done and remained tasks (Macromolecules) definitely out of scope

AlexeyGirin commented 8 months ago

MOved to 1.19 as per @vanoprenko decision

AlexeyGirin commented 6 months ago

Fixed. image ketcher - 2024-03-18T221649.577.zip