After closing https://github.com/RECETOX/recetox-msfinder/issues/25 we should update to the version of recetox-msfinder which has this feature. This means also adapting the output, as this can be either a MSP file or now a SMI file containing the SMILES which did not create a structure file. The file is generated in the same folder as the MSP and should be piecked up using the discover datasets functionality in galaxy.
After closing https://github.com/RECETOX/recetox-msfinder/issues/25 we should update to the version of recetox-msfinder which has this feature. This means also adapting the output, as this can be either a
MSPfile or now aSMIfile containing the SMILES which did not create a structure file. The file is generated in the same folder as the MSP and should be piecked up using thediscover datasetsfunctionality in galaxy.https://docs.galaxyproject.org/en/latest/dev/schema.html#tool-outputs-data-discover-datasets