component-contribution 0.6.0b1

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

Component Contribution

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 3.9+
• 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

• Training data for the component contribution method
• Chemical group definitions for the component-contribution method