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Date: Mon, 20 Jun 2005 22:09:59 -0400 (EDT)
Subject: Software for combinatorial generation of structures
From: <gustavo:at:mercury.chem.pitt.edu>
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Dear CCL Readers,
     I am looking for a program capable of generating structures of
molecules in a combinatorial way. In other words, I want to be able to give a
template and a series of fragments to the program and having the program to
generate all the structures that can be obtained by connecting these
fragments
to the template. The program should be able to write the final structures
in a
format that can be converted to be read by the MOPAC program for optimization
of geometry. I would like to be able to run such a program in a machine with
Linux or, perhaps, Windows operating systems. Any suggestions are welcome,
but
I would prefer a free for academia program.
     I have already found in the INTERNET the AUTOBUILD program that is
distributed by the INTERPROBE CHEMICAL SERVICES company
(http://www.interprobe.co.uk/inter/interprobe.html). Unfortunately, the
AUTOBUILD program works only on Silicon Graphics machines.
     Thank you very much in advance. Sincerely yours,
                                             Gustavo L.C. Moura
                                         gustavo:at:mercury.chem.pitt.edu