This program calculates the isotopic distribution/pattern of a given chemical species.
Project description
pyISOPACh - a "fairly fast" ISOtope PAttern Calculator for Python
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.
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