eQuilibrator 3.0 -- a platform for the estimation of thermodynamic constants

Abstract

eQuilibrator (equilibrator.weizmann.ac.il) is a calculator for biochemical equilibrium constants and Gibbs free energies, originally designed as a web-based interface. While the website now counts ${\sim}1000$ distinct monthly users, its design could not accommodate larger compound databases and it lacked an application programming interface (API) for integration in other tools developed by the systems biology community. Here, we report a new python-based package for eQuilibrator, that comes with many new features such as a 50-fold larger compound database, the ability to add novel compound structures, improvements in speed and memory use, and correction for Mg2+ ion concentrations. Moreover, it adds the ability to compute the covariance matrix of the uncertainty between estimates, for which we show the advantages and describe the application in metabolic modeling. We foresee that these improvements will make thermodynamic modeling more accessible and facilitate the integration of eQuilibrator into other software platforms.