From owner-chemistry@ccl.net Mon Jan 25 18:52:01 2016
From: "Ronald L Cook cookrlmdi() gmail.com" <owner-chemistry/a\server.ccl.net>
To: CCL
Subject: CCL: Structures for Selwood dataset
Message-Id: <-51977-160125180425-10841-iqgVrjHLQolQb+nYzlVZIg/a\server.ccl.net>
X-Original-From: "Ronald L Cook" <cookrlmdi]_[gmail.com>
Date: Mon, 25 Jan 2016 18:04:24 -0500


Sent to CCL by: "Ronald L Cook" [cookrlmdi[a]gmail.com]
Hello CClers

We have been developing a new molecular fingerprinting and descriptor tool.  It 
is based on taking the output from a DFT calculation and running it through 
AIMALL and AIMLDM to generate a two dimensional matrix of the localization 
index (electron density localized on one atom) and the delocalization index 
(electrons shared with the rest of the molecule).  We have been able to model a 
wide range of molecules including trichothecenes and a variety of 
acetylcholinesterase inhibitors with the new approach.  I would like to 
benchmark the approach against other methods reported in the literature for the 
Selwood dataset.

Does anyone have, at any method/basis-set level, the energy minimized 
structures of the thirty-one compounds in the Selwood dataset that they would 
be willing to share?

Ronald Cook