Re: [Cdk-devel] 0D stereo parity inchi_api.h ?

[John M. <jo...@eb...>]

Hi Egon,

Yep I got the update have just tested and works as expected.

I had to replace enum IDoubleBondStereo..Stereo with Conformation in the test but otherwise it worked as expected. As I understood form the last mail you're happy to renamed it Conformation - either way I'm happy to sign off just need one that will compile.

I had a quick go at using a visitor to confer the stereo elements - I haven't added documentation yet but have knocked up a working implementation.

It allows us to replace all the if else's in the InChIGenerator and process all the stereo elements in a single loop.

>         IStereoElementVisitor<IStereoElement, JniInchiStereo0D, CDKException> visitor =
>                 new StereoElementDispatcher<JniInchiStereo0D>(
>                         new DoubleBondStereoElementVisitor(atomMap),
>                         new TetrahedralStereoElementVisitor(input, atomMap),
>                         new AtomParityVisitor(input, atomMap));
> 
>         // Process all stereo elements
>         for (IStereoElement stereoElem : atomContainer.stereoElements()) {
>             input.addStereo0D(stereoElem.accept(visitor));
>         }

There is probably some overhead of doing the dispatch but I would imagine it is very little and doing the expensive 'instanceof' only once per class (opposed to each instance) might actually be quicker.

One thing I couldn't work out was how to use CDKException in the interfaces so I used some generics magic to get the visitors to throw the correct exception on the 'accept()' method but that might be a little confusing.

I have tested and the new stereo tests for InChI generator are still working.

J

Here's the patches (requires the IDoubleBond patch and the InChI Double bond patch):