Subject: Summary: 3D to 2D Conversion

From: "Ping Du" <[email-masked]>
Date: Thu, 16 Oct 1997 08:42:42 +0000

Thanks to those who responded to my question.

>This question may have been posted before: is there software that
>converts 3D models into 2D drawings that clearly display atoms and
>bonds without overlapping, much like what a chemist would draw by
>hand?

-- Ping Du

==================================================
From:             [email-masked] (Victoria Barclay)

Hi Ping,

If you have the 3D model in MOL format, you can import it to
our chemical drawing package (ACD/ChemSketch), select "remove
hydrogens" and then select the "2D clean" function.  (The hydrogens
will automatically be added afterwards.)

If you'd like a copy of our latest demoCD, I'd be happy to send one.

Best regards,
Victoria
-------------------
Victoria Barclay, Ph.D.
Manager, Scientific Support
Advanced Chemistry Development, Inc.  
Suite 605, 133 Richmond St. W., Toronto, Canada M5H 2L3
Voice: (416) 368-3435  Fax: (416) 368-5596  Toll-free: 800-304-3988
e-mail:  [email-masked]    web: http://www.acdlabs.com

==================================================
From:             Dan Strahs <[email-masked]>

Ligplot from Janet Thornton's group.

Reference:

Wallace AC.  Laskowski RA.  Thornton JM
LIGPLOT: a program to generate schematic diagrams of protein-ligand
interactions. Protein Engineering.  8(2):127-34, 1995 Feb.

Abstract
The LIGPLOT program automatically generates schematic 2-D
representations of protein-ligand complexes from standard Protein Data
Bank file input. The output is a colour, or black-and-white,
PostScript file giving a simple and informative representation of the
intermolecular interactions and their strengths, including hydrogen
bonds, hydrophobic interactions and atom accessibilities. The program
is completely general for any ligand and can also be used to show
other types of interaction in proteins and nucleic acids. It was
designed to facilitate the rapid inspection of many enzyme complexes,
but has found many other applications.

I don't know about the academic/industrial legality issues.

==================================================
From:             [email-masked]

Hi.

I use "Consystant" as a 3D to 2D Conversion program.
It is copyrighted by ExoGraphics.
If you contact ExoGraphics....
P.O. Box 655
West Milford, NJ 07480
tel : 201-728-0188
fax : 201-728-0735

And I know that Sybyl(Tripos) also has 3D to 2D Converter.

Toshiharu Iwama
Molecular Modeling Group
Banyu Pharmaceutical Co.,LTD.
Okubo 3, Tsukuba 300-26, JAPAN
E-mail     [email-masked]

Tel  +81-298-77-2000
Fax  +81-298-77-2029

==================================================
From:             "R. M. Macrae" <[email-masked]>

I'm sure the maintainers of this site will respond to directly, but if
not, check this out:

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

You can turn a variety of input formats into a 2D GIF or PNG
file using this free service generously provided by the folks
at Erlangen U.

Regards

Rod

-------------------------------------------------
R. M. Macrae
Muon Science Laboratory
Institute of Physical and Chemical Research (RIKEN)
e-mail: [email-masked] (normal)
 and  : [email-masked] (MIME-encoded)
 Tel  : (81) 484 62 1111 ext 3336
 Fax  : (81) 484 62 4648
-------------------------------------------------

==================================================
From:             [email-masked]

Several programs will generate 2D layout of structures, including MDL
Layout, Daylight Depict (on larger computers), and ExoGraphics
Consystant and, I think, something from Cambridgesoft. Doug Henry MDLI

==================================================
From:             "Wolf-Dietrich Ihlenfeldt"

Yes. See http://schiele.organik.uni-erlangen.de/services/gif.html

A basic software package
is even free (http://schiele.organik.uni-erlangem.de/cactvs/),
and companies can purchase support to solve their local
scripting/conversion problems (a number already did).

-- 
Dr. Wolf-D. Ihlenfeldt
Computer Chemistry Center, University of Erlangen-Nuernberg
Naegelsbachstrasse 25, D-91052 Erlangen (Germany)
Tel (+49)-(0)9131-85-6579  Fax (+49)-(0)9131-85-6566
---
The three proven methods for ultimate success and fame:
1) Nakanu nara koroshite shimae hototogisu
2) Nakanu nara nakasete miseyou hototogisu
3) Nakanu nara naku made matou hototogisu

==================================================
From:             [email-masked] (Joe M Leonard)

There are various commercial codes to do this, but are you looking for
those, or for non-commercial ones?  If it's the former, I suggest MSI,
Tripos, Daylight...  If it's the latter, I would be interested in what
you learn!

Joe Leonard
[email-masked]

*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*
Ping Du, PhD
Senior Scientist, Computational Chemistry   Email: [email-masked]
Synaptic Pharmaceutical Corporation         Tel: (201) 261-1331x642
215 College Road, Paramus, NJ 07652         Fax: (201) 261-0623
*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*