This is somewhat unrelated but I found that CDK has a well-documented
aromaticity algorithm. You could try looking at that before examining Open
Babel's implementation. They might be similar.
On Wed, Feb 22, 2012 at 8:16 AM, Geoffrey Hutchison <
ge...@geoffhutchison.net> wrote:
> > Im asking because I am using CDK and OpenBabel, and I am suffering of
> > interoperability problems, because both tools have different ways of
> > defining aromaticity.
>
> There is no unified aromaticity model in chemistry. I'm not sure the
> aromaticity algorithm in Open Babel is publishable, and even if it were,
> there are numerous special cases. We have made sure in the 2.3.x release,
> that we can round-trip PubChem and ZINC, including appropriate SMILES
> strings. This requires a fairly liberal aromaticity model.
>
> I think a better question is if you can outline some of the
> interoperability issues you run into.
>
> -Geoff
>
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------------------------------------------------------------------------------
Virtualization & Cloud Management Using Capacity Planning
Cloud computing makes use of virtualization - but cloud computing
also focuses on allowing computing to be delivered as a service.
http://www.accelacomm.com/jaw/sfnl/114/51521223/
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