AChemKit.tools.chem_to_dotΒΆ

Produces a .dot output from a provided .chem format input

The output files in .dot format are suitable for future processing using Graphviz tools. In particular, they are constructed using AChemKit.utils.simpledot.SimpleDot.

For information in .chem files see .chem Format.

Usage: chem_to_dot.py [options]

Options:

-h, --help Show a help message and exit
-i INFILE, --infile=INFILE
 Read from INFILE (if ommited, use stdin)
-o OUTFILE, --outfile=OUTFILE
 Write to OUTFILE in .chem format (if ommited, use stdout)
-n NAMES, --names
 Style of molecular species naming. One of ‘full’, ‘id’, ‘blank’

Classes

ReactionNetwork(rates) A dictionary of reactions where each key is a reaction composed of (reactants, products) and each value is the rate.

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