Subject: Re: CCL:charges and database, multimol2 file

From: Joseph Durant <[email-masked]>
Date: Fri, 19 Apr 2002 20:13:44 -0700

Hi Carsten,

MDL's Cheshire scripting language is a possiblity.  It ships with various SDfile
scanning utilities, and a PEOE (sigma only) partial charge calculator based on
Gasteiger's work is one of the example scripts.  Implicit hydrogens are
trivially obtainable except for transition metals where the valence evaluation
becomes problematic.

Joe

> Carsten Detering wrote:
> 
> Dear CClers,
> 
> I wounder if there is any other way in assigning charges/hydrogens to
> molecules in a multimol2 or SDF database file, except > from doing it with
> SYBYL.
> Any suggestions are gladly appreciated!
> 
> Thanks in advance,
> 
> Carsten
> 
> --------------------------------------------------
> Carsten Detering,Ph.D
> University of Washington
> Department of Chemistry
> Bagley Hall, Box 351700
> Seattle, WA 98195
> [email-masked]

-- 
Joe Durant               [email-masked]                      
MDL Information Systems
14600 Catalina Street, San Leandro, CA 94577           
voice: (510) 357-2222 x 1331 or (510) 895-1313  FAX: (510) 614-3616          
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