That sounds good. I was mostly worried I was doing the calculations wrong :)

Thanks!

When I generate average masses for peptides using this:


require 'molecules'

Molecules::Libraries::Residue['C'].mass {|e| e.std_atomic_weight.value }

=> 103.142...

With almost every file format and object, the decision has to be made (and remade) as to whether the data values should be cast, and if so, when?

For example:

T...

some notes on deciphering the Dat summary section [work in progress]

XX is probably unknowable (based on not seeing the information in the csv or xml export)
?...

The solutions proposed are sound. Still, I think as described they reflect more of a unit test style (which is a good thing) but are not as compatible with more...