Closed joewandy closed 2 years ago
PS. ChemicalMixtureCreator
also has the include_adducts_isotopes
flag when sampling for chemicals, with the same behaviour as above.
https://github.com/sdrogers/vimms/blob/master/vimms/Chemicals.py#L693
Seems like this is no longer needed?
Refer to https://github.com/sdrogers/vimms/blob/master/vimms/Chemicals.py#L160-L170
include_adducts_isotopes
is set to True, then we use the adduct prior that was passed in, but all the isotopes are automatically generated.include_adducts_isotopes
is set to False, then we use the hardcoded adduct (M+H or M-H) and mono-isotope. The adduct prior we passed in are ignored.Proposed fix:
include_adducts_isotopes
toinclude_isotopes
to include the isotopes or not.