Create end-to-end workflow for spectra predictions

[wverastegui]

The end-to-end steps have been tested successfully in this history (https://usegalaxy.eu/u/fec10a00c58544209329288deb71ea45/h/gfn1-xtbmultimolsinsdftestopt2qcxms-1-1-1). Use it to create and document the workflow.

Steps include the following tools:

• Input in SDF format
• Generate conformers
• Compound conversion
• xtb molecular optimizations
• QCxMS neutral run
• QCxMS production run
• Filter failed datasets
• QCxMS get results

[hechth]

Is this already updated to all latest versions of the tools? If so, I think this can be merged?

[wverastegui]

It is still waiting for the release of updated tools on Galaxy. It can be merged now and leave the workflow update for later. New versions of the tool only correct typos.

[hechth]

The tools should be updated by Monday so we can finish the workflow on monday.

[wverastegui]

The workflow is up to date with the new release of the tools QCxMS neutral run and QCxMS get results.