From ZURAW%athena@leia.polaroid.com  Thu Feb 18 12:06:31 1993
Message-Id: <199302182205.AA00284@oscsunb.ccl.net>
Date: 18 Feb 1993 17:06:31 -0500 (EST)
From: ZURAW%athena@leia.polaroid.com
Subject: 3D->2D drawing summary
To: CHEMISTRY@ccl.net


Dear Netters,

      I posted the following question a couple of weeks ago:

>      "I am looking for a program that will take 3D coordinates
>and connectivity  information and output a 2D drawing.  I have
>a few hundred compounds which I have minimized with either Sybyl or
>CAChe from which I would like to create a data base that is easy to
>browse through visually.  I'm looking for a substitute for manually
>redrawing  all of the compounds with Chemdraw.  I do not want a
>program that will generate a projection of the 3D drawing." 

   Many thanks to those 14 people who responded with suggestions.
I have not yet found the ideal solution, but when I do I'll be 
sure to let everyone know.  The following is what I have found:

*** Sybyl 6.0 (Tripos)  molecular spread sheet  option creates 2D 
drawings from 3D structures using templates.  I've tried this and 
it does work.  The spread sheet runs rather slow on my SGI 4D210/16MB 
machine and the only way of creating a hard copy output seems to be a 
screen dump. The 2D drawings are far from perfect, but are better 
than a projection. Tad Hurst from Tripos informed me that the 
Sybyl/Unity software enables you to customize the 3D to 2D 
conversion to improve the 2D drawings. 

** ISIS Draw (MDL) does not yet convert 3D molecular structures 
to 2D drawings, but they say the next release (early summer) 
will have this feature.

** ChemOffice, ChemFinder, Chem3D +, ChemDraw +, etc.  
None of the Cambridge Scientific packages will take 
3D structures and convert them to 2D (non-projection)
drawings.  They are working on this option, but they 
do not have a release date planned.

** Consystant/Chemeleon (Windows and DOS), by Exographics  
(PO Box 655, West Milford, NJ 07480 USA, Tel 201-728-0188)
I have not yet confirmed that this package can do the 
3D to 2D conversion, but the person that I talked to there
was convinced that it would.  When I get further information 
or a copy of the program I'll post the information to the 
list.

****  It appears that for now, if I want "publication quality" 
2D drawings (not ORTEP drawings or projection drawings) 
of molecules I have generated with Sybyl or CAChe, I'll 
have to redraw them ChemDraw. Since ChemDraw will output 
SMILES notation as well as a connection file, it appears the
smart thing to do would have been to draw everything with 
ChemDraw and convert the drawings to Sybyl and/or CAChe files.

Regards
Michael Zuraw