Subject: Re: CCL:Convert 3D structure to 2D

From: "[email-masked]" <[email-masked]>
Date: Fri, 24 Nov 1995 11:56:29 +1

Hi netters,

Arthur Wang wrote: 

> Are there any softwares whcih can convert 3D structures of small organic 
> compounds from, say, MOL2 or PDB format to comfortable 2D topological 
> structures?
> 
> It is not a strange question. Maybe you will like to show a structure 
> derived from molecular modeling software on a piece of paper. In this 
> case, projection of the 3D structure does not work because it is not in 
> the favor of organic chemists. You can draw it by yourself but when there 
> are dozens of structures, it becomes a disturbing job.
> 
> Any ideas? Thanks in advance.
> 

I think the problem is the same as in the case of another quite often 
heard question: is there any program to convert a SMILES string back 
to graphical structure? Generally, how to draw/restore the structure 
from pure connectivity information, and in turn, the result should 
please the eyes of organic chemists. There are some programs, but as 
a whole, I am quite pessimistic. It can be done easily in the case of 
aniline or dodecylbromide, but how about a complicated natural 
product like taxol or strychnine or a cyclopeptide or a macrolid 
antibiotics? It is nearly impossible to create an algorithm which 
could figure out what kind of projection is the "desired" one. Maybe a 
program with an immense structural library could solve the majority 
of the cases. 

So I would be also glad to hear about such a program.

Best  wishes

Tamas

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   Tamas E. Gunda, Ph.D.               phone: (+36-52) 316666 ext 2479
   Research Group of Antibiotics       fax  : (+36-52) 310936
   L. Kossuth University               e-mail: [email-masked]
   POBox 36                                   
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