Re: [openbabel-scripting] openbabel and swig

[S J. S. <swa...@gm...>]

Let me point out I'm only familiar wiht python, not perl at all. So
everything i say here has that slant.

One sticky issue in particular is the '>>' and '<<' methods of
molecules. Swig/python don't really know what to do with these and
drops them. Molecule input/output in openbable relies heavily on this
feaure.

I know there are some lesser known ways of molecule input/output which
can use stringio and file pointers to input molecules which could
resolve this. In my opinion, we need to come up with a structure that
will allow open bable to read a molecule from any
file-emulating-object of the scripting target language, not just real
files (very important for python).

One solution could be to make a wrapper iterator to include in the
swig file which provides the described functionallity to python.

The other major problem i was stuck on was compiling the wrapper swig
produced. I never got to the bottom of which i couldn't. I can go back
and look again. In my (limited) experience, this is a sign swig
misunderstood some more complex uses of c++ syntax.

It has been a while since I tried to wrap openbabel. Since then their
has been a new version of swig developed (with a lot of great
enhancements). So some of what I recall might have been resolved.

Let me know how you want to go about this from here:

Josh

On 6/13/05, Geoff Hutchison <ge...@ge...> wrote:
> > wrapping software out there. I do think we need to discuss the best
> > pardigm for doing this, the mol.h header file is to complex for swig
> > to digest.
>=20
> I'll bite. Using the development openbabel-new-framework line, I can
> certainly get SWIG to output a wrapper that looks fine to me. I
> haven't had much time to figure out why the modules won't load into
> Perl or Python, but SWIG certainly seems to be doing the right thing.
>=20
> If you think mol.h is too complex, I'm certainly open to hearing
> proposals to improve it. Anything in particular?
>=20
> Thanks,
> -Geoff
>=20
>=20
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