Subject: CCL: Kekule structure asignment

From: Uwe Richter <urichter-.at.-jerini.de>
Date: Wed, 17 Nov 2004 15:38:50 +0100

Dear CCLers,

does anybody know of a (preferably free) software which is able to assign
correct Kekule structures to molecules just from the 3D coordinates 
(e.g. PDB file)
and write this information into a something like a SD file?
 From the MM point of view this would mean assigning the correct atom type
and protonation state from the interatomic distances and angles. Let's 
assume
the structures in the PDB file are sufficiently accurate.

Any help is greatly appreciated,
Uwe