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RECETOX / workflow-testing

Contains RECETOX workflows with automated tests against our instance at https://umsa.cerit-sc.cz/

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Check end-to-end workflow for spectra prediction

hechth opened this issue · comments

commented

Steps

  • Input as SDF
  • Compound conversion or generate conformers -> XYZ
  • xTB optimize geometry -> optimized XYZ
  • qcxms neutral run -> collections of start, xyz and in
  • qcxms productio run -> .res file
  • qcxms getres -> MSP

Let's also include a markdown document describing the individual steps whiich can be used as the baseline for agalaxy Training for spectra prediction. It should also cover a bit the teheoretical background, why we are doing this step and references to the papers.

commented

This can be finalized after Monday 18th

commented

This is solved with QCxMS being on usegalaxy.eu