Hi all,
On Tue, 2006-07-04 at 08:07 +0200, Egon Willighagen wrote:
With the above problem in mind, the API needs to be (and will be) changed to: public DescriptorValue calculate(IAtom atom, IAtomContainer container) throws CDKException
If I have understood it correctly, all atomic descriptors will be changed to ^ . And Furthermore for whose atomic descriptors which is only necessary the Atom description such as AtomValencyDescriptor. This will also modify or eliminate the setParameters method which was the key function to set the atom-targetPosition to calculate, isn't it. But I think it is the best solution.Cheers, Miquel
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