Subject: RE: SMILES (was IUPAC rules online and ACD/Name Version 4)

From: [email-masked]
Date: Tue, 1 Jun 1999 09:30:52 +0200

Hi Everybody,
we are using smiles extensively in our chemical databases (daylight, ORACLE)
as a key for fullstructure search.
There are also a few other Chemical Editors which can create SMILES:
Daylight has one,
there is a free one from Peter Ertl:
http://www.daylight.com/bernd-cgi/Novartis/download.cgi
ChemDraw
others.

Cheers,
Alberto

-----Original Message-----
From: Eugene Leitl [mailto:[email-masked]]
Sent: Mittwoch, 26. Mai 1999 02:59
To: CHEMICAL INFORMATION SOURCES DISCUSSION LIST
Cc: [email-masked]
Subject: CCL:SMILES (was IUPAC rules online and ACD/Name Version 4)

I'm curious: does anybody use (unique) SMILES for nomenclature
_and_ as a search key?

http://www.daylight.com/dayhtml/smiles/smiles-relatives.html

http://www.daylight.com/dayhtml/doc/theory/theory.toc.html

I'm interested in any pointers to sources devoted to parsing, creation 
and other manipulation of SMILES strings. So far, I'm only aware of 
Babel http://www.chem.ohiou.edu/~dolata/babel.html

TIA,

Eugene Leitl

Tony Williams writes:
 > There have been a number of discussions of late regarding chemical
 > nomenclature and some pointers to IUPAC nomenclature. For those of you
 > interested the IUPAC rules have been available online for a while now
[...]
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From: "Pierre-Jean L'Heureux" <[email-masked]>
Date: Tue, 1 Jun 1999 11:42:25 -0400 (EDT)

MOE, a Chemical Computing Group software, does use SMILE for database
searching.

http://www.chemcomp.com/
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