Re: [Open Babel] easiest way to generate xyz files

[Michael B. <mb...@gm...>]

On Thu, May 20, 2004 at 09:15:59PM -0400, Geoff Hutchison wrote:
> >We do need xyz files for a larger number of molecules (several 
> >hundred). So far we only have the SMILES files for our compounds (and 
> >we do have ChemDraw which doesn't seem to be of much help). What would 
> >be the fastest(cheapest) way to get the xyz files (possibly via 
> >openbabel and another file format)?
> 
> At the moment, the fastest/cheapest way to generate 3D structures for a 
> large number of SMILES strings is via CORINA.
> 
> While we'd eventually like to provide coordinate generation in Open 
> Babel, it's not going to appear in the near term unless someone donates 
> the code to us.

Wouldn't this be a good job for ghemical eventually? Having libghemical
now, it could even be implemented as a command-line tool for
mass-converting.


just wondering,

Michael