Since I've received no reply, I am resending this to both user and developers list. I don't feel restricting aromaticity perception only to max two fused rings will be very useful. It will break lot of old code. If there is no workaround I would suggest again to retain both old and new aromaticity detectors in place.
Best regards, Nina > Egon Willighagen wrote: > > On 11/1/07, Rajarshi Guha <[EMAIL PROTECTED]> wrote: > > > >> But what about molecules like polycyclic aromatics? Would the new > >> update mean that they would not be detected as aromatic? If so, that > >> would not be very nice form a modeling point of view :( > >> > > > > The old code makes as many right guesses as wrong guesses... so, I > > would be more happy if the user would explicitly state what he wants > > to be aromatic. > > > > Egon > > > > > I am sorry I hadn't responded to this email earlier. I guess this > approach is the most clean from design point of view but results in lot > of aromatic compounds not being recognized and thus making other code > unusable. As you might guess now I am having troubles with the new > CDKHueckelAromaticityDetector and Toxtree code, where plenty of tests > are failing. Is there any workaround to detect polycyclic aromatic? If > not, is it possible to retain both old HueckelAromaticityDetector and > the new one? > It is not very likely that an ordinary user is going to redraw each > structure in a huge database to explicitly specify aromaticity. > > Best regards, > Nina > > ------------------------------------------------------------------------- SF.Net email is sponsored by: Check out the new SourceForge.net Marketplace. It's the best place to buy or sell services for just about anything Open Source. http://sourceforge.net/services/buy/index.php _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
