Calculate exact mass
Retrieves the exact mass of the uncharged molecule. It works directly from
the SMILES and therefore is used in the MassBank workflow
mbWorkflow) - there, all properties are calculated from the
SMILES code retrieved from the database. (Alternatively, takes also the
compound ID as parameter and looks it up.) Calculation relies on Rcdk.
findMass(cpdID_or_smiles, retrieval = "standard", mode = "pH")
SMILES code or compound ID of the molecule. (Numerics are treated as compound ID).
A value that determines whether the files should be handled either as "standard", if the compoundlist is complete, "tentative", if at least a formula is present or "unknown" if the only know thing is the m/z
Returns the exact mass of the uncharged molecule.