Re: [Cdk-user] DescriptorEngine help/bug?

[Rajarshi G. <rg...@in...>]

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On May 23, 2008, at 10:39 AM, Ola Spjuth wrote:
> Another request on the descriptor theme (which has been discussed  
> before):
>
> I still would like to get an optional AtomContainer or  
> AtomContainerSet back from the descriptorcalculation, in order to  
> be able to visualize it in 2D/3D. I'm aware that not all  
> descriptors support this, but I'd like the possibility. For  
> example, if a descriptor can be visualized by coloring atoms/bonds  
> of the molecule in 2D, that would be nice to display as output.

This would certainly be useful, but by definition specific to a given  
descriptor. I can see a part of the interface being modified to have  
a method to return an IAtomContainer - for irrelevant descriptors it  
would return NULL.

However, even for those descriptors where it is relevant, the  
contents of the returned IAtomContainer could not be 'standardized'.  
More specifically, what descriptors were you thinking of?

I can see some fragment based descriptors returning an IAtomContainer  
with fragments marked up (via properties of atoms and/or bonds). But  
I don't see a general solutions for this, simply because different  
descriptors look at the molecules differently

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Rajarshi Guha  <rg...@in...>
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All the evidence concerning the universe has not yet been collected,
so there's still hope.


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