Re: CCL:mol file conversions to XYZ?

From: <jsb2 %! at !% camsci.com>
Subject: Re: CCL:mol file conversions to XYZ?
Date: Tue, 15 Nov 94 21:53:05 EST

 >Is there any software free or commercial that converts mol file
 >format connection tables (from the NCI database) to approximate
 >XYZ coordinates?
 The boring answer is that CS Chem3D Pro will do this.
 I'm working on the more interesting answer. It should be possible to script
 Chem3D to convert a whole bunch of these structures automatically, using
 AppleScript. I am pretty sure this can be done, but I don't really have much
 time to spend on it at the moment. Does anyone feel like taking a crack at it?
 Using ChemFinder, it should even be able to retain the CAS IDs.
 (additional information about both programs is available at
 http://www.camsci.com)
 Jonathan Brecher
 Cambridge Scientific Computing, Inc.
 jsb %! at !% camsci.com