Detection of ring penetrations

From: thomas_w - at - btm2x2.mat.uni-bayreuth.de (Thomas Wieland)
Subject: Detection of ring penetrations
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
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 Thomas Wieland
 Dipl. Math.                           95440 Bayreuth, Germany
 Lehrstuhl II f. Mathematik            Tel. +49 (921) 553386
 Universitaet Bayreuth                 Fax  +49 (921) 553385
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