On Tue, Mar 9, 2010 at 12:05 PM, Leonid Chepelev <[email protected]> wrote: > Well, it would have helped more if it were more specific. I have started to > get into CDK subgraph isomorphism code, but my work would definitely be > accelerated if there were specific suggestions.
The SMSD patch has several implementations (as explained in the below linked paper): http://github.com/asad/cdk-smsd/tree/smsd/src/main/org/openscience/cdk/smsd/algorithm/ This list gives you: McGregor VFLib MCSPlus Single > Perhaps this is a point we > could discuss further in a meeting, and I hope that other CDK users and > developers contribute to this, since this functionality is much more useful > to cheminformatics than one might first think. I have been helping Asad to get the SMSD patch against CDK master up and running... we could still use help there, though... Particularly, I like to see more unit tests... http://pele.farmbio.uu.se/nightly-smsd/ Could you perhaps contribute in that area? Asad's paper is available from: http://www.jcheminf.com/content/1/1/12/abstract The UU cheminformatics journal club will discuss the paper this Thursday: http://uucheminfoclub.blogspot.com/ Egon -- Post-doc @ Uppsala University Proteochemometrics / Bioclipse Group of Prof. Jarl Wikberg Homepage: http://egonw.github.com/ Blog: http://chem-bla-ics.blogspot.com/ PubList: http://www.citeulike.org/user/egonw/tag/papers ------------------------------------------------------------------------------ Download Intel® Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
