Mining Structured Data

This is the place to freely download the multi-purpose graph-mining algorithm GASTON. GASTON is the substructure/subgraph-finding algorithm discussed in our poster at the seventh international conference of chemical structures ( 7th ICCS ).
The upcoming paper in Journal of Chemical Information and Modelling (JCIM) will provide a detailed description of the method as well as its application to an example dataset.
Please consult gaston-april.pdf as appropriate literature reference describing the initial version of GASTON.

Warning 1: GASTON (current version) is protected by the GPL licence. This allows FREE USAGE FOR ALL while preventing software companies from copying/incorporating the algorithm and selling it under a different name. GASTON currently uses a format that is unknown to pharmaceutical industry. We hope to provide an updated, possibly extended version soon after publication.

Warning 2: As GASTON is not some clickable tool, this command-line version requires a real computational chemist. If you want our help with the analysis of your (in-house) datasets please mail us.

Finally, be sure to enjoy GASTON (the algorithm as well as the comic).

Thanks for your interest.

Jeroen Kazius & Siegfried Nijssen
j.kazius at & snijssen at

PS: For 7th ICCS colleagues: Please note that at the bottom of the poster flyer that was spread, the order of the literature references were mistyped, i.e. 1 => 2 and 2 => 1. Sorry about that.

E-mail:snijssen at