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        "description": "# pyISOPACh - a \"fairly fast\" ISOtope PAttern Calculator for Python\n\n[![Project Status: Active - The project has reached a stable, usable state and is being actively developed.](http://www.repostatus.org/badges/0.1.0/active.svg)](http://www.repostatus.org/#active)\n![PyPI - License](https://img.shields.io/pypi/l/pyISOPACh)\n![PyPI](https://img.shields.io/pypi/v/pyisopach)\n![PyPI - Python Version](https://img.shields.io/pypi/pyversions/pyisopach)\n![PyPI - Status](https://img.shields.io/pypi/status/pyisopach)\n[![Build Status](https://travis-ci.org/AberystwythSystemsBiology/pyISOpach.svg?branch=master)](https://travis-ci.org/AberystwythSystemsBiology/pyISOpach)\n\nThis is a sister package of the DIMEdb project. This program calculates the isotopic distribution/pattern of a given chemical species.\n\n## Installation\n\npyISOPACh 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.\n\nThe easiest way of installing pyISOPACh is using ```pip```:\n\n```\npip install pyisopach\n```\n\nAlternatively, you can use ```git``` and ```pip``` in unison to get the development branch:\n\n```\npip install https://github.com/AberystwythSystemsBiology/pyISOPACh\n```\n\n## Example Usage\n\n```python\n# Import the package into python\n>>> import pyisopach\n# Create Molecule object for Sucrose\n>>> mol = pyisopach.Molecule(\"C12H22O11\")\n# Return molecular weight\n>>> mol.molecular_weight\n342.2970125766493\n# Calculate isotopic distribution/pattern\n>>> mol.isotopic_distribution()\n(array([342.11621155, 343.11956639, 344.12045733]), array([100.        ,  12.97887395,   2.260493  ]))\n```\n\n## License\nCode released under [the MIT license](https://github.com/AberystwythSystemsBiology/pyISOPACh/blob/master/LICENSE).\n\n\n",
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