From jsb2- at -camsci.com Tue Nov 15 22:26:56 1994 Received: from camsci.com for jsb2: at :camsci.com by www.ccl.net (8.6.9/930601.1506) id VAA27644; Tue, 15 Nov 1994 21:53:55 -0500 From: Date: Tue, 15 Nov 94 21:53:05 EST Received: by camsci.com (4.1/3.1.090690-Cambridge Scientific Computing) id AA08121; Tue, 15 Nov 94 21:53:05 EST Message-Id: <9411160253.AA08121 "-at-" camsci.com> To: chemistry #at# ccl.net, rs0thp #at# rohmhaas.com Subject: Re: CCL:mol file conversions to XYZ? Cc: rdruker |-at-| rohmhaas.com >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