On Monday 11 June 2007 15:34, Rajarshi Guha wrote: > On Jun 11, 2007, at 9:20 AM, sushil ronghe wrote: > > Therefore a fast bistring comparision to rule out most > > structures (e.g. has it got an aromatic ring represented in the > > bitstring) before the more deep substructure matching would be very > > beneficial. > > > > This is absolutely fantastic idea. > > But what would be the benefit of that kind of search. > > If some one really want to use the information of the atoms given > > in MOL > > file we can use the atomtype class. > > > > Also if we are using the fingerprinting CDK need to Process the > > molecule. > > and same for substructure search. SO i don't think there will be > > any great difference > > i think! > > I think the idea is to have the bit strings precalculated for a set > of molecules. Then rather than doing a substructure search over all > the molecules, you can do a fast bit comparison, and get a smaller > number of molecules to perform the substructure search on. Indeed. This is the way to go. I can say that a bitsearch on the precalculated fingeprints of the 20000 structures in NMRShiftDB is below a second, whereas the substructure search takes that on just a few structures. So it really helps. > > That is the way we do it in our databases here - definitely saves time! > > ------------------------------------------------------------------- > Rajarshi Guha <[EMAIL PROTECTED]> > GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE > ------------------------------------------------------------------- > There is no truth to the allegation that statisticians are mean. > They are just your standard normal deviates. > > > > ------------------------------------------------------------------------- > This SF.net email is sponsored by DB2 Express > Download DB2 Express C - the FREE version of DB2 express and take > control of your XML. No limits. Just data. Click to get it now. > http://sourceforge.net/powerbar/db2/ > _______________________________________________ > Cdk-user mailing list > Cdk-user@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/cdk-user
-- Stefan Kuhn BSc MA IPB Halle AG Bioinformatik & Massenspektrometrie Weinberg 3 06120 Halle http://www.ipb-halle.de http://msbi.bic-gh.de [EMAIL PROTECTED] +49 (0) 345 5582 1474 Fax.+49 (0) 345 5582 1409 ------------------------------------------------------------------------- This SF.net email is sponsored by DB2 Express Download DB2 Express C - the FREE version of DB2 express and take control of your XML. No limits. Just data. Click to get it now. http://sourceforge.net/powerbar/db2/ _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
