Projects with this topic
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Search for compounds and reactions, estimate reaction Gibbs energies, and adjust to pH and ionic strength.
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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.
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Data models and logic that provide access to compounds, reactions, and a cache of such structures used by eQuilibrator.
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Standard reaction Gibbs energy estimation for biochemical reactions.
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Light adapter classes around Open Babel, RDKit, and ChemAxon for the functionality needed in eQulibrator.
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