Gary Thompson wrote:
> Rasmus Fogh wrote:
>> Dear Gary,
>>
>> Isotope Codes are strings, like '13C', '1H', etc. Isotopes are objects,
>> living in the molecule...
> Hi Rasmus
>
> many thanks that makes everything clear ;-)
>
> regards
> gary
nb so this is what I cam up with for getIsotope:
# todo add a default chemElementStore key e.g. ccpn?
def getIsotope(project,symbol,massNumber):
result = None
chem_element = None
chem_element =
project.chemElementStores[0].findFirstChemElement(symbol=symbol)
if chem_element:
result = chem_element.findFirstIsotope(massNumber = massNumber)
return result
is this the best way to do it?
regards
gary
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Dr Gary Thompson
Astbury Centre for Structural Molecular Biology,
University of Leeds, Astbury Building,
Leeds, LS2 9JT, West-Yorkshire, UK Tel. +44-113-3433024
email: [log in to unmask] Fax +44-113-2331407
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