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Standard reaction Gibbs energy estimation for biochemical reactions.

Project description

Component Contribution

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Standard reaction Gibbs energy estimation for biochemical reactions. For more information on the method behind component-contribution, please view our open access paper:

Noor E, Haraldsdóttir HS, Milo R, Fleming RMT (2013) Consistent Estimation of Gibbs Energy Using Component Contributions, PLoS Comput Biol 9:e1003098, DOI: 10.1371/journal.pcbi.1003098

Please, cite this paper if you publish work that uses component-contribution.


Python Version

  • Python 3.6+
  • PyPI dependencies for prediction:
    • numpy
    • scipy
    • pandas
    • pint
    • path
    • appdirs
    • diskcache
    • httpx
    • tenacity
    • periodictable
    • uncertainties
    • pyzenodo3
    • equilibrator-cache
  • PyPI dependencies for training a new model:
    • openbabel
    • equilibrator-assets


  • pip install component-contribution

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