Hi Chris, On Tue, Aug 9, 2011 at 8:52 AM, Pudney Chris (ext) GBJH <[email protected]> wrote: > I'm migrating code from CDK 1.2 to 1.4. The code I wrote (several years > ago now) for implicitly representing hydrogens still compiles and runs > against CDK 1.4 but I'm wondering whether there are better techniques > available now.
Nothing much has changed there, other than that the getHydrogenCount() has been renamed to getImplicitHydrogenCount() for clarity. Your code looks OK, but I am not sure why you need to add implicit hydrogen before removing the explicit hydrogens, though atom typing is expected to be more accurate this way. Is that the reason? I do not have suggestions for other code. 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 ------------------------------------------------------------------------------ Get a FREE DOWNLOAD! and learn more about uberSVN rich system, user administration capabilities and model configuration. Take the hassle out of deploying and managing Subversion and the tools developers use with it. http://p.sf.net/sfu/wandisco-dev2dev _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
