On Wed, Jul 6, 2011 at 3:26 PM, Christoph Steinbeck <steinb...@ebi.ac.uk> wrote: > I'm not sure if CDK will give you quick results because of lacking atom types.
You may be interested in this post: http://chembioinfo.wordpress.com/2011/07/06/improved-atom-typing-cdk/ I do not know when this will result in good patches, or when it will be part of the 1.4.x series, but I think they have aluminum atom types in there too... Egon -- Dr E.L. Willighagen Postdoctoral Researcher Institutet för miljömedicin Karolinska Institutet (http://ki.se/imm) Homepage: http://egonw.github.com/ LinkedIn: http://se.linkedin.com/in/egonw Blog: http://chem-bla-ics.blogspot.com/ PubList: http://www.citeulike.org/user/egonw/tag/papers ------------------------------------------------------------------------------ All of the data generated in your IT infrastructure is seriously valuable. Why? It contains a definitive record of application performance, security threats, fraudulent activity, and more. Splunk takes this data and makes sense of it. IT sense. And common sense. http://p.sf.net/sfu/splunk-d2d-c2 _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
