Standard reaction Gibbs energy estimation for 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 3.6+
- PyPI dependencies for prediction:
- equilibrator-cache
- numpy
- scipy
- pandas
- python-Levenshtein-wheels
- pint
- path
- appdirs
- diskcache
- httpx
- tenacity
- periodictable
- uncertainties
- pyzenodo3
- PyPI dependencies for training a new model:
- openbabel
- equilibrator-assets
Data sources
Project details
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
Built Distribution
Close
Hashes for component-contribution-0.4.0.tar.gz
Algorithm | Hash digest | |
---|---|---|
SHA256 | 6600308adbbd359ab4e1f273bfbbe38fd19bf73e9eb173f335a549c835cbe53e |
|
MD5 | 78ac3fd2528367744ad91b8a58f7ee01 |
|
BLAKE2b-256 | 5b8c06a6b655f704c7e4b9e28a1306762e387702b9e306fe9604ae8acb31462c |
Close
Hashes for component_contribution-0.4.0-py3-none-any.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | bb911b8ec04f02112068911ef8b68e5737a5d94bd55f9c58e591cec369b44082 |
|
MD5 | ebd07c5f4bc7b786ef455c0509cb14bb |
|
BLAKE2b-256 | f05abb4c67a698dd1048b162b59e13e4e261936901b7619013d7d2d44279b40d |