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Standard reaction Gibbs energy estimation for biochemical reactions.

Project description

Component Contribution

pipeline status

coverage report

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A method for estimating the standard reaction Gibbs energy of biochemical reactions.

Cite us

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.

Installation

  • pip install component-contribution

Dependencies

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

Data sources

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Files for component-contribution, version 0.4.2
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