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This program calculates the isotopic distribution/pattern of a given chemical species.

Project description

pyISOPACh - a "fairly fast" ISOtope PAttern Calculator for Python

Project Status: Active - The project has reached a stable, usable state and is being actively developed. PyPI - License PyPI PyPI - Python Version PyPI - Status Build Status

This is a sister package of the DIMEdb project. This program calculates the isotopic distribution/pattern of a given chemical species.

Installation

pyISOPACh requires Python 3+ and is unfortunately not compatible with Python 2. If you are still using Python 2, a clever workaround is to install Python 3 and use that instead.

The easiest way of installing pyISOPACh is using pip:

pip install pyisopach

Alternatively, you can use git and pip in unison to get the development branch:

pip install https://github.com/AberystwythSystemsBiology/pyISOPACh

Example Usage

# Import the package into python
>>> import pyisopach
# Create Molecule object for Sucrose
>>> mol = pyisopach.Molecule("C12H22O11")
# Return molecular weight
>>> mol.molecular_weight
342.2970125766493
# Calculate isotopic distribution/pattern
>>> mol.isotopic_distribution()
(array([342.11621155, 343.11956639, 344.12045733]), array([100.        ,  12.97887395,   2.260493  ]))

License

Code released under the MIT license.

Project details


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