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Mesnage-Org / pgfinder

Peptidoglycan MS1 Analysis Tool
https://mesnage-org.github.io/pgfinder
GNU Lesser General Public License v3.0
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Construct molecular weights using molmass #103

Closed ns-rse closed 2 years ago

ns-rse commented 2 years ago

The package molmass may be something to consider leveraging in the calculation of molecular weights.

Molmass is a Python library and console script to calculate the molecular mass (average, nominal, and isotopic pure), the elemental composition, and the mass distribution spectrum of a molecule given by its chemical formula, relative element weights, or sequence.

Calculations are based on the isotopic composition of the elements. Mass deficiency due to chemical bonding is not taken into account.

Homepage PyPi.org | molmass GitHub | cgohlke/molmass

bobturneruk commented 2 years ago

Probably not useful as it deals with chemistry at an atomic level, whereas pgfinder deals with bigger components of molecules. Not planned.