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

[Geoffrey H. <ge...@ge...>]

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