Subject: Need software to 'beautify' 2D chemical graphs

From: "Dimitris Agrafiotis" <[email-masked]>
Date: Wed, 15 Feb 1995 16:17:43 -0500

Are there any software packages that can take as input a connection
table and produce a 'regular' (i.e. aesthetically pleasing) 2D chemical
graph which can be EXPORTED to third party applications via a standard
2D coordinate file? The term 'regular' refers to graphs with standard
bond lengths and angles, ring geometries etc. In other words, I am
looking for algorithms that produce a publication-quality 2D representation
of a molecule which is consistent with standard chemical drawing
conventions.

A few comments on the degree of sophistication of those programs would
also be useful. I know from my LHASA days that this is NOT a trivial
problem, particularly if you are dealing with complex fused/bridged
systems.

Thanks for your help.

-- 
Dimitris K. Agrafiotis, PhD             | e-mail: [email-masked]
3-Dimensional Pharmaceuticals, Inc.     | tel:    (215) 222-8950
3700 Market Street                      | fax:    (215) 222-8960
Philadelphia, PA 19104