metadisassembler 0.1.0

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.

$ pip install metadisassembler

Requirements

• Python (3.6)

  • RDKit (version 2019.09.2.0)

  • NetworkX (version 2.2)

  • CairoSVG (version 2.4.2)

  • Pillow (PIL) (version 6.2.1)

  • Pandas (version 0.25.3)

  • Matplotlib (version 3.1.2)

Command Line Usage

% 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.

Google Colab

You can try the process from installation to the basic usage in Google Colab.

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