Split repair_adduct_and_parent_mass_based_on_smiles

[niekdejonge]

repair_adduct_and_parent_mass_based_on_smiles does two things. Setting the parent mass to match the smiles mass and repairing the adduct. I suggest splitting this in two different filter functions:

• repair_parent_mass_based_on_smiles
• repair_adduct_based_on_parent_mass

This allows for repairing the adduct even if there is no parent mass, but also gives a clearer processing report, since it is clear if the repair was performed, because of a wrong adduct or a wrong parent mass.

[niekdejonge]

A new filter was created in #622, to only repair the adduct, without repairing the parent mass on the smiles.

I planned to split the two functions, but now I think it is better to not make a repair_parent_mass_based_on_smiles, that repairs regardless of the precursor mz. Instead, I would suggest keeping the repair_adduct_and_parent_mass_based_on_smiles, since this already does check the adduct. (but also checks for other possible adducts).