Re: [openbabel-scripting] Accessing SSSR or Internal Coordinates from Python

[Noel O'B. <no...@ca...>]

I'd like to help with this if I can - I think this issue is going to
occur more than once. Is there some particularly good documentation
available somewhere on wrapping with SWIG, that can make this all very
clear to me?

Regards,
 Noel

On Thu, 2006-02-23 at 13:18 -0500, Geoffrey Hutchison wrote:
> On Feb 23, 2006, at 11:40 AM, Noel O'Boyle wrote:
> 
> > What can I do with a molecule's SSSR or Internal Coordinates if  
> > it's in
> > the following state?
> > ...
> > Are these not accessible from Python/Perl then?
> 
> Guess not. That wasn't intentional. For SSSR, OBRing isn't wrapped,  
> so I'll add that to the SWIG file. I'm also going to add  
> OBSmartsPattern.
> 
> I need to go back and revisit the SWIG documentation about internal  
> coordinates. Certainly the OBInternalCoord class is wrapped, but I  
> seem to remember there were issues about templates -- that you needed  
> to do some renaming to make sure they mapped to valid symbols in the  
> scripting language.
> 
> e.g., std::vector<OBInternalCoord>   ->   vectorInternals
> 
> Cheers,
> -Geoff