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Published August 10, 2020 | Version 1.0
Dataset Open

Training data for the component contribution method

Creators

  • 1. ETH Zurich

Contributors

  • 1. DTU

Description

Data files containing measured Gibbs free energies of reaction and formation (or electrostatic potential). This data is used by the component-contribution method to train the regression model that is used to estimate Gibbs free energies of many other biochemical reactions.

Files

formation_energies_transformed.csv

Files (1.3 MB)

Name Size Download all
md5:a8b9f3c29fc0fb5f6588d470a5330927
18.9 kB Preview Download
md5:c78c03f262f430c16760cc6032800de2
1.6 kB Preview Download
md5:b39e950384004d6aa6dbca60a94c72c1
1.3 MB Preview Download

Additional details

Related works

Cites
Dataset: https://randr.nist.gov/enzyme/Default.aspx (URL)
Journal article: 10.1371/journal.pcbi.1003098 (DOI)
Is source of
Software: https://gitlab.com/equilibrator/component-contribution (URL)