From ldeutsch@mail.netshop.net  Mon Feb 17 03:35:17 1997
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From: ldeutsch@mail.netshop.net
To: wware@world.std.com
Date: Sun, 16 Feb 1997 19:35:17 -0800
Subject: Modules for NanoCAD
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Status: R

I've tried out your NanoCAD 0.21 system. It looks like a pretty good 
start. 

I'm also into Scheme and Chemistry, so I've been looking at 
improving it. I've been working on some modules I hope to integrate 
into your system:

* A algorithm to determine the hybridization of any atom or ion, 
(except the transistion metals). My algorithm includes support for 
divalent carbon-group compounds (Tin [II] chloride, singlet 
methylene) and hypervalent compounds (sulfur hexaflouride).

* Functions to find the period of any element, and the group of any 
main-group element. Also a list of names and symbols for all 109 
elements.

I've placed these two modules in /pub/users/l/ldeutsch/nanocad/ on
ftp.netshop.net for your perusal. Note that the hybridization module 
uses functions from the "periodic table" one.

I'm also working on a geometry module that will use simpler models to 
generate a first approximation to a molecule from scratch. This would 
be helpful both as a faster alternative to MM2, and to `prime' your 
MM2 system, since you acknowledge as a weakness that it is better at 
refining existing structures than deriving them from scratch.

Interested?

---- Michael Deutschmann