[passatutto] Update of decoy libraries is now possible

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[passatutto] Update of decoy libraries is now possible #570

Open lfnothias opened 4 years ago

lfnothias commented 4 years ago

The new release of SIRIUS includes now decoy library generator function. It would be nice to update the decoys library available in the workflow. I can get more information on how to run that function.

lfnothias commented 4 years ago

I was discussing with Kai and the MGF input for the decoy generation must have the neutral molecular formulas / adducts specified. Such as: FORMULA=C6H12O6 ADDUCT=[M + NH3 + H]+