I just noticed that this is a "user" meeting and not a "dev" one - so
perhaps such a topic is out of scope...
-
Jean-Paul Ebejer
Early Stage Researcher
On 4 July 2012 16:52, Greg Landrum <[email protected]> wrote:
> On Wed, Jul 4, 2012 at 3:38 PM, JP <[email protected]> wrote:
> > A suggestion, if I'm allowed.
>
> suggestions are always allowed. They may, of course, be ignored. ;-)
>
> > I am trying to build a PDB file parser to return an rdkit mol
> (representing
> > a protein) from a pdb file.
> >
> > I have battled and partially won the glue code between C++ and python.
> This
> > was by far the most difficult bit extending rdkit. But there have been
> > casualties and I am not sure I 100% understand what is going on (how is
> my
> > code automatically residing in the Chem package? why do you need this
> struct
> > anyway?). If I may suggest a hands on/tutorial session at the RDKit user
> > meeting on this -- I think it will be a topic worth broaching. If there
> is
> > enough interest, a free slot in the programme and someone with the
> > capabilities to explain of course.
>
> Capabilities to explain is, of course, not a problem. I'm also happy
> to do it, but the topic is pretty specialized, so I wonder how many
> others would be interested.
>
> -greg
>
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