pyisocalc

This is an isotopic pattern calculator written in python. It depends on re, sys, numpy, operator, itertools, and matplotlib.

Accurately calculates isotopic patterns and simulates mass spectra by dividing by charge
Applies Gaussian broadening (adjustable) to simulate real data
Written in python -- portable between all major platforms
Can output the calculated pattern as a tab-separated data file
Open source so that the algorithm is transparent -- the method can be reproduced by anyone in any suitable language

GNU General Public License version 3.0 (GPLv3)

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Science/Research

Console/Terminal

Python Chemistry Software, Python Calculators

2013-01-13

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