Subject: Chemistry in C++

From: "Dimitris Agrafiotis" <[email-masked]>
Date: Tue, 13 Aug 1996 09:36:16 -0400

> 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