On Mon, Oct 7, 2013 at 1:19 PM, Rajarshi Guha <rajarshi.g...@gmail.com> wrote: >> You have to do a better job at convincing me how the CDK is and is not >> used... > > Every use case of the CDK I have seen involves the use of CDK functionality > to represent core chemical objects (atoms, bonds, molecules) and perform > operations on them. This would suggest that the CDK's goal should be to be > an efficient, tight, fast core cheminformatics toolkit.
Of course there is a bias towards small molecules... that's what people work on... the mere number of use cases don't work. I have used crystals in my research, reactions have been used extensively, and I am about to use the CDK for substances. >> I don't see the point of being a copy of any of the other open >> source cheminformatics tools that focus just on graphs... that is not >> where our strength is. > > What is the strength? Dunno about that, but removing code because we feel no one uses it bar or two people is not where I like to see the CDK go. Egon -- 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 Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
