Re: [Cdk-user] fingerprint problem

[Christoph S. <c.s...@un...>]

Sun, Hongmei* wrote:
> Hello guys,=20
>=20
> Could you help me with this molecule's fingerprint? Why it takes foreve=
r to
> calculate its fingerprint?

It is likely to be a problem with aromaticity and/or ring detection,=20
which is done *prior* to the actual fingerprint calculation.
I'll have a look at it today or tomorrow.

Cheers,

Chris

--=20
Dr. rer. nat. habil. Christoph Steinbeck (c.s...@un...)
Groupleader Junior Research Group for Applied Bioinformatics
Cologne University BioInformatics Center (http://www.cubic.uni-koeln.de)
Z=FClpicher Str. 47, 50674 Cologne
Tel: +49(0)221-470-7426   Fax: +49 (0) 221-470-7786

What is man but that lofty spirit - that sense of enterprise.
... Kirk, "I, Mudd," stardate 4513.3..