Metadata-Version: 1.2
Name: metadisassembler
Version: 0.1.0
Summary: The Metabolic Disassembler
Home-page: https://github.com/the-metabolic-disassembler/metadisassembler
Author: Kohei Amano
Author-email: amanok2167@gmail.com
Maintainer: Masaaki Kotera
Maintainer-email: maskot1977@gmail.com
License: MIT
Description: The Metabolic Disassembler
        ==========================
        
        The Metabolic Disassembler is a Python package to automatically predict
        a combination of biosynthetic units in a natural product. This software
        would help to reveal the starting materials of the target natural
        product.
        
        Installation
        ------------
        
        Install The Metabolic Disassembler with ``pip``.
        
        .. code:: bash
        
           $ pip install metadisassembler
        
        Requirements
        ------------
        
        -  Python (3.6)
        
           -  `RDKit <https://www.rdkit.org>`__ (version 2019.09.2.0)
           -  `NetworkX <https://networkx.github.io/documentation/stable/>`__
              (version 2.2)
           -  `CairoSVG <https://cairosvg.org>`__ (version 2.4.2)
           -  `Pillow (PIL) <https://pillow.readthedocs.io/en/stable/>`__
              (version 6.2.1)
           -  `Pandas <https://pandas.pydata.org>`__ (version 0.25.3)
           -  `Matplotlib <https://matplotlib.org>`__ (version 3.1.2)
        
        Command Line Usage
        ------------------
        
        .. code:: bash
        
           % metadisassembler -h
           usage: metadisassembler [-h] [-t TIME] [--hide] [-c] query
        
           positional arguments:
             query                 MDL_Molfile, SMILES, InChI, KEGG_COMPOUND_ID,
                                   KNApSAcK_COMPOUND_ID
        
           optional arguments:
             -h, --help            show this help message and exit
             -t TIME, --time TIME  set a time limit [s] [default: 300]
             --hide                hide stereochemistry [default: False]
             -c, --color           output color allocation information [default: False]
        
        Basic Usage
        -----------
        
        A usage example by Jupyter Notebook can be seen
        `here <https://github.com/the-metabolic-disassembler/metadisassembler/blob/master/jupyter_usecase/basic_usage.ipynb>`__.
        
        Google Colab
        ------------
        
        You can try the process from installation to the basic usage in Google
        Colab. |colab-logo|
        
        Citation
        --------
        
        Amano K, Matsumoto T, Tanaka K, Funatsu K, Kotera M. Metabolic
        disassembler for understanding and predicting the biosynthetic units of
        natural products. *BMC Bioinformatics* **20**, 728 (2019)
        `doi:10.1186/s12859-019-3183-9 <https://doi.org/10.1186/s12859-019-3183-9>`__
        
        .. |colab-logo| image:: https://colab.research.google.com/assets/colab-badge.svg
           :target: https://colab.research.google.com/github/the-metabolic-disassembler/metadisassembler/blob/master/jupyter_usecase/basic_usage_in_colab.ipynb
        
Keywords: biosynthesis,metabolic pathway,natural product,cheminformatics
Platform: UNKNOWN
Classifier: Development Status :: 5 - Production/Stable
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: Microsoft :: Windows :: Windows 10
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Operating System :: POSIX :: Linux
Classifier: Programming Language :: Python :: 3.6
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Software Development :: Libraries :: Python Modules
