Metadata-Version: 2.1
Name: pyisopach
Version: 0.1
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 - ISOtope PAttern Calculator
        
        This is a sister package of the DIMEdb project. This program calculates the isotopic distribution/pattern of a given chemical species.
        
        ## 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 :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Topic :: Scientific/Engineering
Requires-Python: >= 3.6
Description-Content-Type: text/markdown
