Subject: Kier--Hall Descriptors

From: "Dr. David N. Haney" <haney|at|haney.hbond.com>
Date: Thu, 5 Jun 2003 11:32:34 -0700 (PDT)

Cameron,

As Paul Hawkins pointed out, one of the best source of software
to calculate Kier--Hall topological indices is the original 
Kier-Hall code, Molconn-Z.  It is available in many forms including
as an add-on to Sybyl (from Tripos).

For those that are more interested in getting into the "nitty-gritty"
of code work, EduSoft offers a version called Molconn-Z Toolkit.
What this provides is the access to each and all descriptors via
a library and call functions.  Example C++ code for using either
Daylight SMILES library (www.daylight.com, extra license required) or 
OELIB library (www.eyesopen.com, GNU license) interface for reading 
in structures and printing out results.  It also includes our standard
Stand Alone Molconn-Z C++ application.  A separate Toolkit is also
available for our HINT library of fuctions which are useful for SCORING
docking functions.

For additional information, please see our Toolkit website:

http://www.edusoft-lc.com/toolkits/index.html
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