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
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 lacdr.leidenuniv.nl & snijssen at liacs.nl
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 liacs.nl