On Mon, Aug 15, 2011 at 6:22 AM, Pudney Chris (ext) GBJH <[email protected]> wrote: > Thanks for looking - it was a while ago now but I think I found that I > got better results doing the add followed by removal.
The atom type perception is best done by passing the full molecule, rather than atom by atom. I do not know the exact speed up, but there is some replication involved when calculating atom type perception one by one (such as ring detection). Use he other findMatchingAtomType method 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 ------------------------------------------------------------------------------ uberSVN's rich system and user administration capabilities and model configuration take the hassle out of deploying and managing Subversion and the tools developers use with it. Learn more about uberSVN and get a free download at: http://p.sf.net/sfu/wandisco-dev2dev _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
