On 7/4/06, Sulev Sild <[EMAIL PROTECTED]> wrote:
Hi Egon,
On Jul 04, Egon Willighagen wrote:
>
> Second problem. Especially those atomic descriptors which depend on the whole
> molecule to be calculated, need to do this only once, while the above
> retrieves the values atom by atom. An alternative API could be
>
> public DescriptorValue calculate(IAtomContainer container)
> throws CDKException
This method signature has a problem, because it returns just one value (or
molecular descriptor in other words) per atom container. It should return
a vector, an array, or an iterator for atomic descriptors instead.
I'm a little confused here. Is the above signature for a molecular descriptor? If so I thought a DescriptorValue contained a DescriptorResult instance which could be a scalar or vector value. Why change it to DescriptorValue[] ?
--
Rajarshi Guha
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