epam / Indigo

Universal cheminformatics toolkit, utilities and database search tools
http://lifescience.opensource.epam.com
Apache License 2.0
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Preview: Unsplit monomer could be saved to RXN V3000 format but can't be loaded back - exception #2041

Open AlexeyGirin opened 5 days ago

AlexeyGirin commented 5 days ago

Steps to Reproduce

  1. Go to Macromolecules mode - Flex mode
  2. Open RNA tab - Nucleotides section
  3. Put any monomers from that section to the canvas (it was 5AmdA in my case) image
  4. Switch to Micro mode
  5. Add Arrow to make a reaction image
  6. Press Save button and save to RXN V3000)
  7. Try to load resulted file back

Actual behavior System throws an error: Convert error! Given string could not be loaded as (query or plain) molecule or reaction, see the error messages: 'scanner: readIntFix(3): invalid number representation: "M "', 'RXN loader: bad reactants footer: M V30 BEGIN TEMPLATE', 'RXN loader: bad reactants footer: M V30 BEGIN TEMPLATE', 'scanner: readIntFix(3): invalid number representation: "M "' image

Expected behavior No exception. Save works as intended image

Versions

Issue found while testing - https://github.com/epam/ketcher/issues/4382