Standard reaction Gibbs energy estimation for biochemical reactions.
Project description
Component Contribution
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.
Requirements
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
Installation
pip install component-contribution
Data sources
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