> However it's not clear to me whether the generator could make use of > prior information at all. More specifically, if you have an > IAtomContainer X and then fragment it to an IAtomContainer[] Y. > > Say you had an ARF for X, there is no guarantee that the atoms/bonds in > the ARF for X would map to Y (especially if the elements of Y are deep > copy's) especially, if the fragmentation occurred at ring bonds > (unlikely) > > So I think the generator will just redo the aromaticity/ring perception. It will. You would need to evaluate what information can be reused, which is not existing right now (and I am not sure if it would be worth doing this). Stefan > > ------------------------------------------------------------------- > Rajarshi Guha <[EMAIL PROTECTED]> > GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE > ------------------------------------------------------------------- > "355/113 -- Not the famous irrational number PI, > but an incredible simulation!" > > > > ------------------------------------------------------------------------- > 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 > [email protected] > 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 [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
