Re: [Cdk-devel] Bucky ball with inconsistent aromaticity detection

[Egon W. <ego...@gm...>]

2009/3/12 Mark Rijnbeek <ma...@eb...>:
> for OrChem, I've been testing fingerprinting and substructure search. Part
> of the fingerprinted aspects are to do with double bonds and aromaticity.
> The so called complex bucky balls (see a mol file attached) kept giving me
> inconsistent results. I'm working with cdk 1.2.

Ummm... the CDKHueckelAromaticityDetector only takes into account ring
systems with about most 3 rings... it should not even report 1
aromatic bond for a buckyball...

First thought... will check your code later for other things...

Egon

-- 
Post-doc @ Uppsala University
http://chem-bla-ics.blogspot.com/