Metadata-Version: 2.1
Name: pyisopach
Version: 0.1.2
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
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
Classifier: License :: OSI Approved :: MIT License
Requires-Python: >= 3.2
Description-Content-Type: text/markdown
Requires-Dist: numpy (==1.16.0)

# 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).


