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.
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.
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