Need software to 'beautify' 2D chemical graphs
- From: "Dimitris Agrafiotis" <dimitris()at()3dp.com>
- Subject: Need software to 'beautify' 2D chemical graphs
- 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: dimitris()at()3dp.com
3-Dimensional Pharmaceuticals, Inc. | tel: (215) 222-8950
3700 Market Street | fax: (215) 222-8960
Philadelphia, PA 19104