Make galaxy workflow on usegalaxy.eu which runs until msfinder for library filtering for internal libraries

[hechth]

This workflow should be built for the "large" in-house libraries, therefore should include the steps to add Charge, Ionmode and Adduct as hard coded values and then to derive precursor_mz using matchms. We can start developing this using a single chunk from our dataset.
For the last step, the peak overwriting tool in RECETOX/galaxytools#485 is needed.

• MSMetaEnhancer: collect InChi using pubchem
• MSMetaEnhancer: collect Isomeric_smiles from IDSM
• matchms filtering: filter invalid smiles and inchi
• rem_complex + matchms subsetting: remove complexes
• matchms remove key: remove existing adduct, charge and ionmode keys
• matchms add key: add charge, ionmode, adduct
• matchms filtering: derive precursor
• matchms convert: convert to riken
• recetox-msfinder: run msfinder with 0.5Da tolerance for MS1 and MS2 and inclusing all element checks as well as extended range
• handle errors -> remove smiles which are not accepted -> rerun msfinder (optional, not sure if possible)
• high-res peak overwriting tool galaxytools#485: run high-res annotation

After all the steps are included in the workflow, the workflow should be downloaded and deposited here on this repo.
The workflow file can then also be deposited on Zenodo.

[hechth]

This is waiting for https://help.galaxyproject.org/t/msmetaenhancer-cant-reach-services-if-running-on-usegalaxy-eu/11821

[hechth]

Closed with #32