Published September 1, 2020 | Version 1.0
Dataset Open

Chemical group definitions for the component-contribution method

Authors/Creators

  • 1. ETH Zurich

Contributors

  • 1. DTU

Description

Data files containing group definitions (based on SMARTS) for the component-contribution method.

Files

group_definitions.csv

Files (15.4 kB)

Name Size
md5:f3ff7921bf344285be8f330a67619729
9.6 kB Preview Download
md5:c3279061cfba3b2370350744e84bbad1
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Additional details

Related works

Cites
Journal article: 10.1371/journal.pcbi.1003098 (DOI)
Journal article: 10.1093/nar/gkr874 (DOI)
Is source of
Software: http://equilibrator.weizmann.ac.il/ (URL)