Claus Stie Kallesøe wrote:
> >>It then checks for duplicates via SMILES, returns the
>
> 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?
Let's not forget that SMILES is for identity checking and fingerprints are for
substructure prescreening.
Different thingy :-)
Indeed, if we look for identical structures, we should be able to do this via
our canonical smiles impl.
Cheers,
Chris
--
Priv. Doz. Dr. Christoph Steinbeck ([EMAIL PROTECTED])
Head of the Research Group for Molecular Informatics
Cologne University BioInformatics Center (http://almost.cubic.uni-koeln.de)
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