metadisassembler 0.0.6

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.

Basic Usage

A usage example by Jupyter Notebook can be seen here.

Command Line Usage

% metadisassembler -h
usage: metadisassembler [-h] [-t TIME] [--hide] [-c] [-p] 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]

Requirements

• Python (3.6)

  • RDKit (version 2018.09.1.0)

  • NetworkX (version 2.2)

  • CairoSVG (version 2.2.1)

  • Pillow (PIL)

  • Pandas

  • Matplotlib

Installation

Install The Metabolic Disassembler with pip.

$ pip install metadisassembler

Google Colab

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