Hi Raphael, On Tue, Mar 25, 2008 at 2:06 PM, Raphael A. Bauer <[EMAIL PROTECTED]> wrote: > i have an atomcontainer where i don't know the connectivity of the > bonds. is there a helper class that can "automatically" add this > connectivity information to my atomcontainer maybe based on some > heuristics or so...?
If you have 3D coordinate, you can use the cdk.graph.rebond.RebondTool. See this test code: http://cdk.svn.sourceforge.net/viewvc/cdk/cdk/trunk/src/test/org/openscience/cdk/graph/rebond/RebondToolTest.java?revision=10370&view=markup Egon -- ---- http://chem-bla-ics.blogspot.com/ ------------------------------------------------------------------------- Check out the new SourceForge.net Marketplace. It's the best place to buy or sell services for just about anything Open Source. http://ad.doubleclick.net/clk;164216239;13503038;w?http://sf.net/marketplace _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
