Metadata-Version: 2.1
Name: pyisopach
Version: 0.1.1
Summary: This program calculates the isotopic distribution/pattern of a given chemical species.
Home-page: https://github.com/AberystwythSystemsBiology/pyISOPACh
Author: Keiron O'Shea
License: UNKNOWN
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.](http://www.repostatus.org/badges/0.1.0/active.svg)](http://www.repostatus.org/#active)
        ![PyPI - License](https://img.shields.io/pypi/l/pyISOPACh)
        ![PyPI](https://img.shields.io/pypi/v/pyisopach)
        ![PyPI - Python Version](https://img.shields.io/pypi/pyversions/pyisopach)
        ![PyPI - Status](https://img.shields.io/pypi/status/pyisopach)
        [![Build Status](https://travis-ci.org/AberystwythSystemsBiology/pyISOpach.svg?branch=master)](https://travis-ci.org/AberystwythSystemsBiology/pyISOpach)
        
        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
        
        ```python
        # 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](https://github.com/AberystwythSystemsBiology/pyISOPACh/blob/master/LICENSE).
        
Keywords: cheminformatics,isotopic distribution,metabolomics
Platform: UNKNOWN
Classifier: Development Status :: 5 - Production/Stable
Classifier: Intended Audience :: Science/Research
Classifier: Programming Language :: Python :: 3.5
Classifier: Programming Language :: Python :: 3.7
Classifier: Topic :: Scientific/Engineering
Requires-Python: >= 3.2
Description-Content-Type: text/markdown
