On Wed, Nov 16, 2011 at 7:17 PM, lochana menikarachchi <[email protected]> wrote: > Is it possible to read partial charges contained in PubChem 3D SDF files > using MDLV2000 Reader ??
This is a nice example of what people do to work around limitations of file formats. Have you tried the other formats PubChem provide? Of course, we can perhaps implement a helper class to post-process the read content (these fields end up as properties), to parse PubChem specific content... Lochana (or anyone else), if you like that idea, please file a feature request. 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 the data continuously generated in your IT infrastructure contains a definitive record of customers, 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-novd2d _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
