Subject: Detection of ring penetrations

From: [email-masked] (Thomas Wieland)
Date: Tue, 16 Apr 96 09:07:41 +0200

Dear list subscribers,

I would like to ask you for your help on the following topic:

Given a three-dimensional representation of a molecule (e.g. cartesian
coordinates),  we want  to determine  if there are penetrations,  i.e.
bonds (or paths of bonds)  that go through a ring of the molecule such 
that two rings are linked to each other or a ligand chain penetrates a
ring.

Does  anybody know anything  about some  literature on this problem or 
are there even programs or code fragments (preferably with free source 
code) out there which can compute it? Any help is appreciated.  I know 
that this rather geometrical problem is not too difficult -but I don't
have  the time to figure it out myself  so that I have to pass it to a
student  who - as usual -  needs to know  the whole story before he is
willing to commence.

Many thanks and best regards,
T. Wieland

-----------------------------------------------------------------------------
Thomas Wieland                        
Dipl. Math.                           95440 Bayreuth, Germany               
Lehrstuhl II f. Mathematik            Tel. +49 (921) 553386        
Universitaet Bayreuth                 Fax  +49 (921) 553385        
-----------------------------------------------------------------------------                             
 **** Do you know MOLGEN? **** http://btm2xd.mat.uni-bayreuth.de/molgen ****