metadisassembler 0.0.1

The Metabolic Disassembler

The Metabolic Disassembler is a Python package to automatically predict a combination of biosynthetic building blocks in a metabolic compound. This software would help to reveal the basic metabolites constructing the target product.

Installation

Install The Metabolic Disassembler with pip.

$ pip install metadisassembler

Requirements

• Python (3.6)

  • RDKit

  • NetworkX

  • CairoSVG

  • Pillow (PIL)

  • Pandas

  • Matplotlib

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]
  -p, --pro             you never miss any combination (NOT RECOMMENDED).
                        [default: False]

Basic Usage

An example notebook is available here.

You can try it in Google Colab.