On Mon, Oct 7, 2013 at 12:02 AM, John May <[email protected]> wrote: > - Loading Diamond etc.. what can you do that is useful with that in the CDK? > SMILES? InChI? SMARTS query? Fingerprint? Ring Perception? Aromaticity? > QSAR? I would think are more appropriate 'physicsy' libraries might doing > useful things.
Well, we are a *Chemistry* Development Kit, not a chemgraph development kit... I know the focus is there, but that is historic... we can keep looking at the past, but then we never move forward. What you can do with that? Calculate descriptors, compare crystal structures... just read my thesis :) Egon PS. bed time, ttl -- Dr E.L. Willighagen Postdoctoral Researcher Department of Bioinformatics - BiGCaT Maastricht University (http://www.bigcat.unimaas.nl/) 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 ORCID: 0000-0001-7542-0286 ------------------------------------------------------------------------------ October Webinars: Code for Performance Free Intel webinars can help you accelerate application performance. Explore tips for MPI, OpenMP, advanced profiling, and more. Get the most from the latest Intel processors and coprocessors. See abstracts and register > http://pubads.g.doubleclick.net/gampad/clk?id=60134791&iu=/4140/ostg.clktrk _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
