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.
Project details
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Filename, size | File type | Python version | Upload date | Hashes |
---|---|---|---|---|
Filename, size pyisopach-0.1.2-py3-none-any.whl (10.8 kB) | File type Wheel | Python version py3 | Upload date | Hashes View |
Filename, size pyisopach-0.1.2.tar.gz (9.9 kB) | File type Source | Python version None | Upload date | Hashes View |
Close
Hashes for pyisopach-0.1.2-py3-none-any.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 50eefabbf715c771813d832fe67e211cd57f5d12e38033a7b436a1008454f619 |
|
MD5 | 412d079c84f707377f8dfba57333a9eb |
|
BLAKE2-256 | f664c23df6717971f1c8f8207cacd649a04e5ce27f4443fb31fa1ff1b715176f |