From balducci@serine.phr.utexas.edu Fri Sep 12 14:42:08 1997 Received: from serine.phr.utexas.edu for balducci@serine.phr.utexas.edu by www.ccl.net (8.8.3/950822.1) id NAA24489; Fri, 12 Sep 1997 13:36:27 -0400 (EDT) Received: (from balducci@localhost) by serine.phr.utexas.edu (950413.SGI.8.6.12/950213.SGI.AUTOCF) id MAA03108; Fri, 12 Sep 1997 12:36:23 -0500 From: "Renzo Balducci" Message-Id: <9709121236.ZM3106@serine.phr.utexas.edu> Date: Fri, 12 Sep 1997 12:36:22 -0500 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: CHEMISTRY@www.ccl.net Subject: NCI SMILES Database Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii On Sep 12, 11:34am, Wolf-Dietrich Ihlenfeldt wrote: > Subject: CCL:NCI SMILES Database > On Sep 9, 22:14, Ray Crawford wrote: > > Subject: CCL:Re: CCL:NCI SMILES Database > > > > All, > > > > Marc C. Nicklaus & Bruno Bienfait raised an interesting point... It is > > difficult to do string comparisons with SMILES... Does anyone know of any > > utilities available that can do this quickly and painlessly? > > > > Thanks, > > Ray Crawford > > The P&G Co. > > > > Sure. The CACTVS toolkit programs (which was used to create one of > the datasets) can read and compare SMILES-encoded structures. > > Note however that this is not a string-level comparison but > operates on the decoded structures. Therefore, it is several > magnitudes slower than simple string matching (but probably > still fast enough for most applications). > > The alternative is USMILES (Unique SMILES), a procedure > to generate a unique SMILES string, regardless of > the order of atoms in the structure etc. Unfortunately, as > far as I know, the precise mechanism to generate this > string is unpublished and proprietory to Daylight. > If I am wrong with this, I'd be interested in a reference. D. Weininger, A. Weininger, and J. L. Weininger "SMILES. 2. Algorithm for Generation of Unique SMILES Notation" J.Chem.Inf.Comput.Sci. (1989), 29, p.97-101 ---Renzo -- ------------------------------------------------------------------------ Renzo Balducci balducci@naphthyl.phr.utexas.edu Research Associate & System Manager balducci@vax.phr.utexas.edu College of Pharmacy Voice: (512) 471-8509 Univ. of Texas --- Austin, TX 78712 FAX: (512) 471-7474 ------------------------------------------------------------------------ "We are perhaps not far removed from the time when we shall be able to submit the bulk of chemical phenomena to calculation." Gay-Lussac (1808) ++++ stop the execution of Mumia Abu-Jamal ++++ ++++ if you agree copy these 3 sentences in your own sig ++++ ++++ see: http://www.xs4all.nl/~tank/spg-l/sigaction.htm ++++