On Tuesday 04 July 2006 10:13, Sulev Sild wrote:
> 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.
Oops. Want to say this:
public DescriptorValue[] calculate(IAtomContainer container)
throws CDKException
Thanx for catching that!
Egon
--
Egon Willighagen
http://chem-bla-ics.blogspot.com/
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