This program calculates the isotopic distribution/pattern of a given chemical species.
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.
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 install pyisopach
Alternatively, you can use
pip in unison to get the development branch:
pip install https://github.com/AberystwythSystemsBiology/pyISOPACh
# 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 ]))
Code released under the MIT license.
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