MUG '01 -- 15th Daylight User Group Meeting -- 6 - 9 Mar 2001

Strings and things: a brief history of chemical languages.

John Bradshaw
Daylight CIS Inc.

Those who would question the present should investigate the past. Those who do not understand what is to come should look at what has gone before.

The Guanzi


As early as 1787, Lavoisier, had realised that

"we cannot improve the language of any science without, at the same time, improving the science itself; neither can we, on the other hand, improve a science, without improving the language or nomenclature which belongs to it ..... The impossibility of separating the nomenclature of a science from the science itself, is owing to this, that every branch of physical science must consist of three things; the series of facts which are the objects of the science, the ideas which represent these facts, and the words by which these ideas are expressed...."

The aim of this talk is to briefly review the development of chemical representation languages from Lavoisier's time to the present day, to help us address any shortcomings, SMILES in particular, may have. It is not that that there is a "right" way of representing structures, but more that, over the years, we have become "progressively less wrong". The poster session on SMILES brainstorm should be seen as a logical sequel to this talk.

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Daylight Chemical Information Systems, Inc.