Subject: Re: CCL:Molecule Builder

From: "William R. Smith" <[email-masked]>
Date: Tue, 19 Nov 1996 10:48:14 EDT

Hi again,

    I received several helpful replies to my previous posting:
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    Does anyone know of a simple Windows 3.1/NT/95 product that can be used
to build molecules?
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    I'm sorry I didn't make my question more explict.  What I want is a .DLL
(or .VBX(preferably) or .OCX) that I can incorporate within other software.
i.e. I don't want a stand-alone product.  I don't think any of the
replies refer to products that can be used this way (but the individual
posters should please contact me if I'm wrong)  Preferably, the price would
also be right :- )

Best Regards,

W. R. Smith                        Professor
                                   Dept. of Mathematics and Statistics
                                   and School of Engineering 
                                   University of Guelph
FAX: 519-837-0221                  Guelph, Ontario
Tel: 519-824-4120, ext. 3038       CANADA N1G 2W1

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From: Tim Maffett <[email-masked]>
Date: Tue, 19 Nov 1996 09:11:36 -0800

At 02:15 PM 11/18/96 -0800, William R. Smith wrote:
>Hi,

  MDL's ISIS/Draw 2.0 is available *FREE* for academic or personal use
at home.  The ISIS/Draw 2.0 user interface was completely redesigned
with input from many users, and I think that you will find it
very intuitive and easy to use.
  You can download ISIS/Draw 2.0 for Windows or Mac at:

  http://www.mdli.com/prod/download.html

(there are links to download sites in Australia and England here as well)

  You can also find extensive online help files available for download
here as well.

  For 3D model generation you can use ISIS/Draw to create MDL 2D Molfiles
which you can send to CORINA for automatic generation of 3D Molfile
models.
  You can find our more about CORINA at:

   http://schiele.organik.uni-erlangen.de/services/3d.html

  The CORINA system is very nice and easy to use.  You can simply email
a 2D Molfile to CORINA, and get a 3D Molfile emailed back to you.
(You can also send 'SDFiles' to convert many structures at once.  SDFiles
are basically just a bunch of Molfiles appended together in one file.)

-

  I encourage you to also check out our Chemscape Chime Netscape Plug-in 
as well.  Chime has a FREE use license for academic, personal AND
commercial use (for presentation purposes).  The URL to the Chime
main page is:

  http://www.mdli.com/chemscape/chime

  Chime allows you to view a variety of molecule format files,
in 2D or 3D, from within a web browser such as Netscape Navigator.
These structures are 'live' molecular data, and can be manipulated in
place, or saved to disk.

  If you have ISIS/Draw and Chime you can try out our Chemscape
server example interface to NCI 3D database at:

  http://www.mdli.com/chemscape/clientserver/proto.html

This example allows you to you to do text AND structure/substructure
based queries over the NCI database of ~125,000 compounds.  You
can retrieve 2D or 3D structures from your queries.  Again, 
Chime allows you to view these structures 'live' within your webpage, 
and they can be saved to disk as Molfiles.

  I hope you find these tools useful.

-tim

Tim Maffett                                                   [email-masked]
Principal Architect, Internet Technologies    MDL Information Systems, Inc.