Python interface

Running the ReacNetGenerator

You can use the Python interface:

from reacnetgenerator import ReacNetGenerator
ReacNetGenerator(
  inputfiletype="dump",
  inputfilename="dump.ch4",
  atomname=['C', 'H', 'O'],
  ).runanddraw()

See ReacNetGenerator class for detailed parameters.

Calculate rate constants

An effiective tool is provided in reacnetgenerator.tools.calculate_rate to calculate rate constants.