> I would like to design a database to support group contribution methods. > Since the model is the primary focus of this project at the moment, I only > need a primitive DB, with main requirement of being able to represent the > groups correctly. If anyone can offer any tips, thoughts, references, links; > those would be highly appreciated.
It depends on how big you intend to grow this database, but you can stick to flat-file organization for many things (e.g., hundreds or thousands of groups). I’d organize the functional groups into SMARTS, which can be used with many toolkits. Hope that helps, -Geoff --- Prof. Geoffrey Hutchison Department of Chemistry University of Pittsburgh tel: (412) 648-0492 email: geo...@pitt.edu web: http://hutchison.chem.pitt.edu/ ------------------------------------------------------------------------------ Precog is a next-generation analytics platform capable of advanced analytics on semi-structured data. The platform includes APIs for building apps and a phenomenal toolset for data science. Developers can use our toolset for easy data analysis & visualization. Get a free account! http://www2.precog.com/precogplatform/slashdotnewsletter _______________________________________________ Blueobelisk-discuss mailing list Blueobelisk-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
