Re: [Cdk-devel] restriction of CDKAromaticityDetector vs HueckelAromaticityDetector

[Nina J. <ni...@ac...>]

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 <rg...@in...> 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
> 
>