Crystallographers are very special. They've shared every crystal structure of an organic or metal organic molecule ever published. That's 795,343 entries. It's the coordinates of 64,007,388 atoms. It's 128,014,776 bond lengths and the crystallographic details of 401,592 different publications. The Cambridge Structural Database contains 3,959,015,492 data points (this is a real number – we didn't make it up). And this number increases by 197,950 every hour of every working day. Phew.<br/><br/>In chemistry, this is big data and as you'd expect, it's enabled some big science. The (rather ambitious) goal of this presentation, timed to coincide with the end of the 50th anniversary year of the Cambridge Structural Database, is to review the science presented in the 44,074 publications based not on individual structures, but on the collection as a whole. We will also have a stab at predicting future applications.<br/><br/>Another important problem we will try to address is the cry of “I can’t find what I’m looking for!” This has been a challenge for 50 years – the only difference is that the cause has changed; from the data not being there to not being able to find it in such a large collection.

How to use 797,834 small molecule crystal structures

251st National Meeting (2016)

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