pyisocalc

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

Features

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

Project Samples

Isotopic pattern for a hypothetical W6^- ion

Project Activity

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License

GNU General Public License version 3.0 (GPLv3)

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Additional Project Details

Operating Systems

BSD, Linux

Intended Audience

Science/Research

User Interface

Console/Terminal

Programming Language

Python

Related Categories

Python Chemistry Software, Python Calculators

Registered

2013-01-13

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