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Date: Wed, 19 Feb 1997 07:53:09 +0000 (GMT)
From: Andy Jennings <jenninaj(+ at +)mh.uk.sbphrd.com>
To: Comp-Chem-List <chemistry ^%at%^ www.ccl.net>
Subject: Re: CCL:Macromodel .out file->catalyst format?
In-Reply-To: <3309B72D.6488 -A_T- portal.vpharm.com>
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I have looked at babel for this conversion but it only seems to read
single conformers from an out file...not all conformers as desired.

Thanks for the suggestion though.

Andy

============================================================
Andy Jennings - SmithKline Beecham Pharmaceuticals
Phone: +44 (0) 1279 627682 Fax:  +44 (0) 1279 627685
> 
> You should be able to convert a macromodel .out file to a .sdf (mdl
> format) and import into catalyst.  Babel can perform the conversion.
> You can get a copy of Babel from
> ftp://joplin.biosci.arizona.edu/pub/Babel or from the computational
> chemistry archives (software/BABEL directory, i think).
> 
> hope this helps,
> matt
> 
> -- 
> -----------------------------------------------------------------------
>  Matthew Stahl, Ph.D., Vertex Pharmaceuticals, mstahl- at -portal.vpharm.com
>  130 Waverly St., Cambridge, MA  02139   "Illegitimi Non Carborundum"
>  Voice: (617) 577-6000       Fax:  (617) 577-6400
> -----------------------------------------------------------------------
> A mathematician is a machine for converting coffee into theorems.
>