Published August 10, 2020 | Version 1.1
Dataset Open

Training data for the component contribution method

Authors/Creators

  • 1. ETH Zurich

Contributors

  • 1. Unseen Bio
  • 2. Bayer

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 (1.7 MB)

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md5:5e51fe63c1d85d023c7328c06e0c8154
51.3 kB Preview Download
md5:13bd1b747e229628dda5adb6f1f8b770
8.9 kB Preview Download
md5:1d6c450b4c5a2ce24b0715ea39606d86
1.7 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)