Re: [openbabel-scripting] How to make a molecule

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

On Thu, 2006-05-25 at 10:25 -0400, Geoffrey Hutchison wrote:
> On May 25, 2006, at 5:08 AM, Noel O'Boyle wrote:
> 
> > Given a set of atom coordinates and corresponding atomic numbers,  
> > is the
> > following function sufficient to create an OBMol suitable for  
> > writing to
> > a file as a PDB, for example?
> 
> Sure. If you look at the xyzformat code, that's pretty much what you  
> get.

Thanks - 

I've been reading up on C++, and so can finally make some sense of the
code. What does mol.ReserveAtoms(natom) do though? The API is silent on
this matter, and the inline code is slightly obaque. Does this have an
effect on subsequent uses of mol.NewAtom() ?

Regards,
 Noel