http://www.steinbeck-molecular.de/steinblog/index.php/2009/05/27/chebi-release-57-now-with-links-to-nmrshiftdb/ A molecular informatics weblog Thu, 02 Sep 2010 04:39:41 +0200 http://wordpress.org/?v=2.8.4 hourly 1 http://www.steinbeck-molecular.de/steinblog/index.php/2009/05/27/chebi-release-57-now-with-links-to-nmrshiftdb/comment-page-1/#comment-8248 Wolf-D. Ihlenfeldt Sat, 30 May 2009 13:27:02 +0000 http://www.steinbeck-molecular.de/steinblog/?p=211#comment-8248 Regarding processing of ChEBI data, readers may be interested to learn that the 3.358 release of the Cactvs chemical scripting toolkit (first packages of that release for a couple of popular platforms already freely downloadable for academic, education or evaluation use from www.xemistry.com/academic) can now directly read .obo ontology files into the generic network object of the toolkit. Within this network, all kinds of data processing, including matching your own structures by substructure or full-structure criteria and examining the context of the matches within the ontology network can conveniently be scripted on a very high level. For sample scripts, please contact me. Regarding processing of ChEBI data, readers may be interested to learn that the 3.358 release of the Cactvs chemical scripting toolkit (first packages of that release for a couple of popular platforms already freely downloadable for academic, education or evaluation use from http://www.xemistry.com/academic) can now directly read .obo ontology files into the generic network object of the toolkit. Within this network, all kinds of data processing, including matching your own structures by substructure or full-structure criteria and examining the context of the matches within the ontology network can conveniently be scripted on a very high level. For sample scripts, please contact me.

]]>