Hej Thomas, On Thu, Feb 24, 2011 at 11:30 AM, Thomas Strunz <beginn...@hotmail.de> wrote: > Problem: > Can't filter based on H Atoms because not all P and S can be "typed" > correctly and hence the CDKHydrogenAdder fails and H-Count for the total > molecule is wrong
Good. That's something we can work on :) See my post of this morning: http://chem-bla-ics.blogspot.com/2011/02/adding-cdk-atom-type.html We only need to figure out the six properties for the missing atom type, and the unit test needs an example structure. Preferably from PubChem, as I can convert that programmatically into CDK code, see: http://chem-bla-ics.blogspot.com/2008/05/wicked-chemistry-and-unit-testing.html Grtz, Egon -- Dr E.L. Willighagen Postdoctoral Researcher Institutet för miljömedicin Karolinska Institutet 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 ------------------------------------------------------------------------------ Free Software Download: Index, Search & Analyze Logs and other IT data in Real-Time with Splunk. Collect, index and harness all the fast moving IT data generated by your applications, servers and devices whether physical, virtual or in the cloud. Deliver compliance at lower cost and gain new business insights. http://p.sf.net/sfu/splunk-dev2dev _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
