Re: [Cdk-devel] MorganNumbers

[Stefan K. <ste...@eb...>]

On Thursday 27 August 2009 14:33:13 Christoph Steinbeck wrote:
> The morgan number calculation should ignore the hydrogens.
Really? Right now, the Morgan numbers are rather different if Hs are included. 
A short look at MorganNumbersTool doesn't show any sign of Hs being ignored. 
Are you really sure? Not that I don't believe you, but it would mean it's 
rather buggy.
Stefan
>
> Cheers,
>
> Chris
>
> On 27 Aug 2009, at 11:50, Stefan Kuhn wrote:
> > Hi all,
> > can somebody shed a light on Morgan numbers? The attached molecule
> > (I attach a
> > snapshot for easy viewing) gives different Morgan numbers for atoms
> > 8 and 9.
> > If explicit hydrogens are added, 8 and 9 get the same Morgan number.
> > Is that
> > intended?
> > Stefan
> > --
> > Stefan Kuhn B. Sc. M. A.
> > Software Engineer in the Chemoinformatics and Metabolism Team
> > European Bioinformatics Institute (EBI)
> > Wellcome Trust Genome Campus
> > Hinxton, Cambridge CB10 1SD UK
> > Phone +44 1223 49 2657
> > Fax +44 (0)1223 494 468
> > <
> > morgan
> > .png
> >
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> --
> Dr. Christoph Steinbeck
> Head of Chemoinformatics and Metabolism
> European Bioinformatics Institute (EBI)
> Wellcome Trust Genome Campus
> Hinxton, Cambridge CB10 1SD UK
> Phone +44 1223 49 2640
>
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-- 
Stefan Kuhn B. Sc. M. A.
Software Engineer in the Chemoinformatics and Metabolism Team
European Bioinformatics Institute (EBI)
Wellcome Trust Genome Campus
Hinxton, Cambridge CB10 1SD UK
Phone +44 1223 49 2657
Fax +44 (0)1223 494 468