Subject: Re: CCL:linear code to 2D or 3D structure

From: Christoph Steinbeck <[email-masked]>
Date: Mon, 16 Sep 2002 17:08:43 +0200

Chunhui Li wrote:
> Hi,
> 
> if I only have bond connectivity information without coordinates for 
> many molecules,  is there any software I can use to get the 2D or 3D 
> structure without drawing?

The Chemistry Development Kit (CDK) is an open-source Java library for 
structural chemo- and bioinformatics. It has a SMILES parser and a 
Structure Diagram Generator, which enables you to generate 2D 
coordinates for molecular graphs. The software with source code and 
documentation can be found under http://cdk.sourceforge.net

Feel free to email to [email-masked] if you need assistance with 
using the code.

Cheers,

Chris

-- 
Dr. Christoph Steinbeck (http://www.ice.mpg.de/departments/ChemInf)
MPI of Chemical Ecology, Winzerlaer Str. 10, Beutenberg Campus, 07745 
Jena, Germany
Tel: +49(0)3641 571263 - Fax: +49(0)3641 571202

What is man but that lofty spirit - that sense of enterprise.
... Kirk, "I, Mudd," stardate 4513.3..