https://github.com/jmwoll/isocalc

Python isotopic pattern calculator library
https://github.com/jmwoll/isocalc

chemistry isotope isotopic-patterns mass-spectrometry plot

Last synced: 8 months ago
JSON representation

Python isotopic pattern calculator library

• Host: GitHub
• URL: https://github.com/jmwoll/isocalc
• Owner: jmwoll
• License: bsd-3-clause
• Created: 2018-02-17T15:49:53.000Z (over 8 years ago)
• Default Branch: master
• Last Pushed: 2018-02-17T16:22:18.000Z (over 8 years ago)
• Last Synced: 2023-10-19T19:00:31.730Z (over 2 years ago)
• Topics: chemistry, isotope, isotopic-patterns, mass-spectrometry, plot
• Language: Python
• Homepage:
• Size: 44.9 KB
• Stars: 4
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

Awesome Lists containing this project

README

          
With isocalc, isotopic patterns can be calculated

from python. It is not accurate (e.g. not considering electrons),

and very inefficient, but still sometimes useful for quickly screening

isotopic patterns and for teaching. For example, the code

```

from isocalc import isocalc

isocalc.plot_isotope_distribution("C1")

```

will result in the following plot:

![Example Isotopic Pattern.](https://github.com/jmwoll/isocalc/blob/master/doc/isocalc_example_c.png)

While the following code:

```

from isocalc import isocalc

isocalc.plot_isotope_distribution("C1Br4")

```

will result in the following plot with several isotopic peaks:

![Example Isotopic Pattern.](https://github.com/jmwoll/isocalc/blob/master/doc/isocalc_example_cbr4.png)