ChemEvolve is a Python package which provides a suite of chemical evolution tools. ChemEvolve is designed to allow for the rapid development and exploration of a chemical reaction systems with standardized input and outputs. CoreEvolve (currently) utilizes the Simplified Stochastic or Gillispie Algorithm to exactly simulate chemical systems.
ChemEvolve provides a standard format to specify chemical reaction systems (including the rate constants, catalytic effects, and a choice of propensity functions). It also allows users to simulate these reaction systems in spatially explicit models (e.g. solve Reaction-Diffusion Equations). All ouptut files are saved in Tidy Data format, to allow for easy plotting using standard data visualization tools ( e.g. Seaborn , or R )
ChemEvolve requires Python 3.7.x, with NumPy, pandas, and both matplotlib and Seaborn for plotting and visualization.
To install, first download and install the package using pip,
$ pip install chemevolve
Then just throw this import line into the top of your python script:
import chemevolve as ce
That's it! You should be good to go!