RE: SMILES (was IUPAC rules online and ACD/Name Version 4)
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:eugene.leitl;at;lrz.uni-muenchen.de]
Sent: Mittwoch, 26. Mai 1999 02:59
To: CHEMICAL INFORMATION SOURCES DISCUSSION LIST
Cc: chemistry;at;ccl.net
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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