Subject: Structure software summary

From: "Micheal Bartberger" <[email-masked]>
Date: Thu, 22 Dec 1994 01:30:01 -0500

Dear fellow netters:

As promised, here is a summary of the responses I recieved to
my question regarding MS-Windows-based molecular graphics programs,
especially those that would generate publication-quality images.

On the share/freeware side, there were a couple of references to RASMOL,
which should be available from infomeister.  Use of this program 
along with BABEL makes for a decent combination, IMO.

On the commercial side, a few folks mentioned Hyperchem.  Supposedly
very nice (I haven't seen it for myself) but it's not inexpensive.
Also, Cambridge Scientific has let me know they are in the final
development stages of a version of Chem3D for Windows.

Other programs / W^3 sites were also mentioned;  I just haven't yet had
time to follow up on all the leads.  The responses (other than requests
for a summary) are shown below.  So, read on, and many thanks to those who
responded.

Regards,

Michael

[email-masked]
[email-masked]

--------------------------------------------------------------------------

***********************************
*     From:  Steven Bachrach      *            
***********************************                                  

You might want to check out a database on my WWW/gopher site. You cna get to
it via gopher to hackberry.chem.niu.edu or by WWW to URL

http://hackberry.chem.niu.edu:70/0/webpage.html

A number of offerings in this list will satisfy your needs.

Steve
Steven Bachrach				
Department of Chemistry
Northern Illinois University
DeKalb, Il 60115			Phone: (815)753-6863
[email-masked]			Fax:   (815)753-4802

********************************
*     From:  [email-masked]     *
********************************

Micheal,

	the handyest software for this task would I think be hyperchem
by autocube, they're based in ontario,  this has the cpacity to read
several types of input, do all manner of geometry optimizations,
and produce very nice images.  I don't offhand know the price
but it's not cheap.

	Oddly enough Alchemy produced by tripos while not being
versatile on the calculations front produces very nice images,
at least the version we have,  but it takes forever for it to
generate these images.

	On the shareware front  the windows version of RASMOL
does a prety nice job of displaying molecules but like Alchemy
only reads one file type.  But BABEL is a program that can translate
between 30 or differnet formats so that makes it possible to use
less polylingual sofware if they produce better images.

	BABEL and RASMOL are available by ftp  from
www.ccl.net

	Hope this helps.
		Iain
		[email-masked]
	or	[email-masked]

********************************
*   From:  Per-Ola Norrby      *
********************************

        Michael,
        What you want can be done by the Chem3D program.  With this, you
incidently also get access to a fair, albeit slow, MM2 implementation.  I
have only used it on Macs, but I believe it is now available for Windows,
and also on Unix systems.  If you have some www-tool, you can get info at
the address:

        http://www.camsci.com

        Per-Ola Norrby

 *  Per-Ola Norrby
 *  The Royal Danish School of Pharmacy, Dept. of Med. Chem.
 *  Universitetsparken 2, DK 2100 Copenhagen, Denmark
 *  tel. +45-35376777-506, +45-35370850    fax +45-35372209
 *  Internet: [email-masked]

**************************
*  From:  Gerd Thys      *
**************************

Perhaps you can have a look at my WWW-homepage... I collected some links to
and information on graphics programs for chemists (along with other
chemical stuff). Point your lynx or mosaic or so to the URL in my
.signature (at the end of this message).

(In the menu, chose 'professional links'...)

Have fun,

Gerd
----------------------------------------------------------------------------
Gerd Thys                        Ph.D. Student
Structural Chemistry Group
University of Antwerp (UIA)
Universiteitsplein 1             E-mail: [email-masked]
B-2610 wilrijk                   URL: http://www.uia.ac.be/u/thys/index.html
BELGIUM
----------------------------------------------------------------------------

*******************************
*  From:  Dr. Jeffrey Gosper  *
*******************************

My program RE_VIEW can do this. It runs under windows.

Contact me directly if you wish to persue this item

Dr Jeff Gosper
[email-masked]

********************************
*    From:  Joel A. Wolff      *
********************************

Michael,

I thought you might be interested in the following information. It is a
plug for an upcoming product from Cambridge Scientific Computing.

We are in the final development stages of Chem3D Pro for Windows. This will
be equivalent to our currently shipping Chem3D Plus for the Macintosh. The
capabilities for creating 3D structures and creating publication quality
structures seems to be exactly what you are looking for. Unfortunately, it
is not quite available yet (shipping Q1 1995). The package itself is a
lower end package than CAChe (only MM2 is supported). Educational pricing
will be available.

Let me know if you have any questions.

Joel A. Wolff, Ph.D.
Customer Service Manager
Cambridge Scientific Computing
875 Massachusetts Avenue
Cambridge, MA 02139
Phone: (617) 491-2200
Fax: (617) 491-7203
Compuserve: 76070,615
Internet: [email-masked]

**************************************
*   From:  Frederick P. Arnold, Jr.  *
**************************************

But having seen your address, doesn't QTP have something called QUIPU
that displays molecular and electronic structures on a TEK terminal?
It shouldn't be that hard to port. (I used the VMS version back in '89
when I worked for Allied-Signal).

Failing that, if you're feeling flush, Hyperchem, especially with the
Chemplus add-on, seems to be the nicest graphics I've seen so far, and
it runs under windows.  However, at $1000 academic price for the base
kit, plus $500 for ChemPlus, it's not cheap.  Mail to [email-masked]
for further information.

If you find something better, or can lay hands on the QUIPU display
codes, I would be appreciative if you would let me know, as I'm searching
for roughly the same functionality, but a bit cheaper.

					-fred
					[email-masked]