[Cdk-devel] update on descriptor refactoring

[Rajarshi G. <rx...@ps...>]

Hi, I've more or less completed the descriptor refactoring into specific
packages for atomic and molecular descriptors.

The DescriptorEngine class has also been modified. Currently, it is not
possible to select specific classes of descriptors to be calculated.
This is mainly due to the absence of way to find the available classes
(without instantiating descriptors). This is topic for further
discussion.

However this is not as bad as it sounds, since the DescriptorEngine
class now provides method to determine the type and class (wrt the qsar
decsriptor XML dictionary) of a descriptor given its
DescriptorSpecification, SpecificationReference or simply its Java class
name.

I have'nt considered seperate interfaces for atomic or molecular
descriptors, but if we do decide to go that route it will be trivial to
make the modification.

I'm planning to go ahead and commit to CVS in a day or two, unless
anybody would like to discuss/object to these changes

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Rajarshi Guha <rx...@ps...> <http://jijo.cjb.net>
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A sine curve goes off to infinity, or at least the end 
of the blackboard.
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