Subject: Re: CCL:Chemistry in C++

From: <[email-masked]>
Date: Tue, 13 Aug 1996 11:33 -0700 (PDT)

Forwarded to Dr. Kirk Peterson (PNNL)

______________________________ Reply Separator _________________________________
Subject: CCL:Chemistry in C++
Author:  [email-masked] at -SMTPlink
Date:    8/13/96 6:36 AM

> Hi, I'd like to know about public domain chemistry codes 
> written in C++.
>
> Thanks in advance. John

John,
          
The only public domain class library I know is the OTF Toolkit from UCSF. 
I have developed our own class library here at 3D, but unfortunately this 
is not for public consumption. I know that the people at Agouron are also 
on the cutting edge of chemical computing, but they suffer from the same 
constraints we do. For visualization, you should definitely have a look 
at Molecular Inventor from SGI ($900). For numerical computing, I would 
have a look at LAPACK++ (a free C++ extension to the original LAPACK 
package), although a new toolkit based on templates and modelled after 
STL seems to be in the works. As for foundation classes, I would strongly 
recommend Tools.h++ from RogueWave ($400), or HP's version of the STL 
(free). And I would seriously consider DBTools.h++ for any database
work ($3,000). There are, of course, many more toolkits for specialized 
purposes such as ga's, neural nets, fuzzy logic and the like, but these 
are probably not of general interest to this list. Hope that helps,
          
Ciao,
          
--
Dimitris K. Agrafiotis, PhD              | e-mail: [email-masked] 
Principal Research Scientist             | tel:    (610) 458-6045 
3-Dimensional Pharmaceuticals, Inc.      | fax:    (610) 458-8249 
665 Stockton Drive, Suite 104
Exton, PA 19341

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