From dimitris@3dp.com Wed Feb 15 15:40:08 1995 Received: from boris.3dp.com for dimitris@3dp.com by www.ccl.net (8.6.9/930601.1506) id PAA12228; Wed, 15 Feb 1995 15:29:52 -0500 Received: from europa.3dp.com by boris.3dp.com via SMTP (931110.SGI/930416.SGI) for chemistry@ccl.net id AA06268; Wed, 15 Feb 95 16:05:50 -0500 Received: by europa.3dp.com (931110.SGI) id AA06325; Wed, 15 Feb 95 16:17:43 -0500 From: "Dimitris Agrafiotis" Message-Id: <9502151617.ZM6323@europa.3dp.com> Date: Wed, 15 Feb 1995 16:17:43 -0500 X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: chemistry@ccl.net Subject: Need software to 'beautify' 2D chemical graphs Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 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@3dp.com 3-Dimensional Pharmaceuticals, Inc. | tel: (215) 222-8950 3700 Market Street | fax: (215) 222-8960 Philadelphia, PA 19104