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sneumann / Rdisop

This is the git repository matching the Bioconductor package Rdisop: Decomposition of Isotopic Patterns
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Electron mass and Charge=z not (always?) considered. #7

Open sneumann opened 8 years ago

sneumann commented 8 years ago

The z=-1/0/+1 parameter needs proper testing:

https://github.com/sneumann/Rdisop/blob/devel/inst/unitTests/runit.charges.R-disabled

jalic commented 8 years ago

The problem is: getMolecule("H", z=0)$exactmass yields the identical result as getMolecule("H", z=1)$exactmass Both are: 1.00782 A possible workaround would be: elements=c( initializePSE(),initializeCharges() ) getMolecule("H+", elements=elements)$exactmass 1.00727 or subtracting the electron mass manually. However, function does not work as expected...