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

[Peter Murray-R. <pm...@ca...>]

At 10:13 21/05/2004 +0200, Eugen Leitl wrote:
>On Fri, May 21, 2004 at 08:41:35AM +0100, Peter Murray-Rust wrote:
>
> > It is clear that the lack of an opensource approach to 3D structure
> > generation is a considerable barrier. The chemical opensource community is
> > actively discussing this and I think will make progress over the next 
> year.
>
>I'm interested in participating in this. My angle is direct diversity
>generation/conformer sampling within a binding pocket, high performance. The
>data structure would be useful to generate rough atom coordinates, and refine
>them as well.
>
>Is there a particular list dealing with 3d structure generation, Peter?

Not that I know of. I think we are very much at the area of writing or 
gluing code together, or collecting databases of open distributable 
structures. If you have an open system that generates conformers with some 
reliability that could be useful. But since OpenBabel doesn't have 
immediate plans for this I suspect it is moving off-topic on this list.

P.



Peter Murray-Rust
Unilever Centre for Molecular Informatics
Chemistry Department, Cambridge University
Lensfield Road, CAMBRIDGE, CB2 1EW, UK
Tel: +44-1223-763069