On Thu, Jul 7, 2011 at 7:43 PM, Vincent Le Guilloux <[email protected]> wrote: > Anyways, I think the 2D / 3D coordinates checks could be improved (removed > ?). I've experienced a lot of cases where planar molecules are perceived as > 2D molecules and thus can't be used with 3D descriptors.
You must be reading MDL molfiles or SD files then :) 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 [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
