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From: Eugen Leitl (eugen$##$
Date: Thu Mar 04 2004 - 08:20:09 EST

On Wed, Mar 03, 2004 at 06:24:33PM +0000, G.P.Moss wrote:

> However phane nomenclature is much easier, shorter and clearer. This
> gives:
> 2,6,9,12-tetraaza-1,7(1,2),4(1,3)-tribenzenacyclotridecaphane

While we're at the topic of shorter and clearer (at least to computers), I'd
like to point out that Unique SMILES (USMILES) are handy to store molecules
in files and transmit them over email, since being strings fit to cut & paste.

The only caution there is that there are several version of USMILES. Daylight
has silently (without publishing the new rules) changed their normalization
rules so a new public standard will have to emerge.

seems to be sticking to standards in the original publication:

"SMILES 2. Algorithm for Generation of Unique
SMILES Notation; D. Weininger, A. Weininger, J. L. Weininger; J. Chem. Inf.
Comput. Sci. 1989, 29, 97-101"

-- Eugen* Leitl leitl
ICBM: 48.07078, 11.61144
8B29F6BE: 099D 78BA 2FD3 B014 B08A 7779 75B0 2443 8B29 F6BE

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