On 06/06/2013 04:23 PM, Igor Filippov [Contr] wrote: ... > Wouldn't the same criticism apply to most other formats such as SDF?
My first sentence said precisely that. > It seems to contain this information, though in a slightly different > format instead of a list of tuples. In CompSci there are important differences between between an array of numbers and a list of records (or tuples). > I think a more valid question would be whether there is a need for 101 > different chemical formats... For the same reason we won't have The One DTD of the entire semantic web: because different people see different things differently. If you're doing 18th century inorganic chemistry you'll be fine with balls-on-sticks format. If you're doing quantum simulations for drug discovery, maybe not. If you're doing NMR you don't see bonds. If you're doing X-ray crystals you see bonds but you have to deal with multiple conformers. And so on. -- Dimitri Maziuk Programmer/sysadmin BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
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