Subject: Re: CCL:Algorithm to build 3D molecule

From: "Wolf-Dietrich Ihlenfeldt" <[email-masked]>
Date: Thu, 30 Oct 1997 12:32:54 +0000

On Oct 29, 11:54, Yongxing Liu wrote:
> Subject: CCL:Algorithm to build 3D molecule
> Dear CCLers,
>
> I am looking for algorithms to build 3D coordinates of small  molecules for
> further refinement. The inputs are atomic element
> type(H,C,N,O,etc),connectivity and bond order only. The output will be the
> 3D coordinates for each atom.
>
> Any information will be(Published papers, Web refernece etc.) appreciated!
>
> Thanks a lot in advance.
>
> Yongxing Liu
> Department of Chemistry
> Wesleyan University
> Middletown CT 06459
>

Try http://www2.organik.uni-erlangen.de/services/3d.html
This is the demo site of the CORINA program which precisely
does what you want.

>-- End of excerpt from Yongxing Liu

-- 
Dr. Wolf-D. Ihlenfeldt
Computer Chemistry Center, University of Erlangen-Nuernberg
Naegelsbachstrasse 25, D-91052 Erlangen (Germany)
Tel (+49)-(0)9131-85-6579  Fax (+49)-(0)9131-85-6566
---
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