Am Friday 30 December 2005 11:07 schrieb Nina Jeliazkova: > Hi, > > Stefan Kuhn <[EMAIL PROTECTED]> wrote: > > > Ok, that makes the sql a lot easier than the fingerprints. Is that > > > good enough to use smiles for duplicate checking? are you aure to find > > > them > > all? > > > Given the smiles implemenatation is not buggy it should work for identity > > search (and therefore for duplicate checking). Substructure search is a > > Judging from my own experience, using SMILES for identity search seems > simple, but could be a bit tricky. One have to decide to use stereo SMILES > at least for some compounds if not for all, otherwise there will be > inconsistencies.
We do indeed use a stereo smiles. This works, but not if users do not draw correct wedge bonds, but pseudo-3d-perspectives. I cannot see how to handle these at all, also ismorphism checks do not use these. Stefan > Regards, > Nina > > > different thing. > > Stefan -- Stefan Kuhn M. A. Cologne University BioInformatics Center (http://www.cubic.uni-koeln.de) Zülpicher Str. 47, 50674 Cologne Tel: +49(0)221-470-7428 Fax: +49 (0) 221-470-7786 My public PGP key is available at http://pgp.mit.edu ------------------------------------------------------- This SF.net email is sponsored by: Splunk Inc. Do you grep through log files for problems? Stop! Download the new AJAX search engine that makes searching your log files as easy as surfing the web. DOWNLOAD SPLUNK! http://ads.osdn.com/?ad_idv37&alloc_id865&op=click _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
