A method for estimating the standard reaction Gibbs energy of biochemical reactions
Project description
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
Release history Release notifications | RSS feed
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