E

equilibrator

Search for compounds and reactions, estimate reaction Gibbs energies, and adjust to pH and ionic strength.

Standard reaction Gibbs energy estimation for biochemical reactions.

Data models and logic that provide access to compounds, reactions, and a cache of such structures used by eQuilibrator.

Light adapter classes around Open Babel, RDKit, and ChemAxon for the functionality needed in eQulibrator.

Command line tools for generating the equilibrator compound database, running the component-contribution model, and generating a search index. Finally data is stored in a Quilt package.