[ANN] eQuilibrator.jl - an interface to equilibrator_api

Thermodynamic data is useful for constraining the direction and rate of chemical reactions. Gibbs free energy is often used to analyze biological systems, and large databases exist to calculate the Gibbs free energy of reactions. Two useful resources for this include the eQuilibrator website and the associated Python package equilibrator-api. I have written a Julia interface to the Python package, called eQuilibrator.jl. A quick example is shown below:

using eQuilibrator
using Unitful

system = eQuilibrator.System(ionic_strength=150.0u"mM")

rxn_string = bigg"atp + h2o = adp + pi"

dg_prime(system, rxn_string) # -26.88 ± 0.3 kJ mol^-1

The hope is that this functionality can be combined with other Julia-based biological modeling packages, e.g. COBREXA for constraint-based analysis.

Feel free to ask questions/offer suggestions etc. :slight_smile: