Egon Willighagen wrote:
On Fri, Jun 6, 2008 at 12:52 AM, Rajarshi Guha <[EMAIL PROTECTED]> wrote:
On May 23, 2008, at 10:39 AM, Ola Spjuth wrote:
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.
Such functionality could be quite useful.
<snip>
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.
The QSAR descriptor classes are just (or should be) just wrappers
around actual functionality... if there is some property for which the
given substructure is interesting to be colored, it should have been
available as separate API anyway...
IMHO, this approach can complicate the code. Suppose I am calculating a
descriptor, that relies on finding set fragments. As a result, I would
like not only the final (numerical) value, but also the set of fragments
(atom and bonds) that had been used in the calculation. The most
elegant approach will need nothing different than descriptor API; it
will be rather awkward to peek the internals of the descriptor
calculation via separate calls.
So, I don't think we should extend the QSAR descriptor API with such
functionality.
What about just introducing a class, that will implement
DescriptorResult interface, but will also provide the desired
functionality (selected atoms/bonds)? Thus descriptor API will not be
extended at all, just the descriptors where "selection" is relevant will
return the relevant class.
Regards,
Nina
P.S. Sorry, no time for proposing specific solutions at this moment,
hope to find some time a bit later.
Egon
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