From thomas_w \\at// btm2x2.mat.uni-bayreuth.de Tue Apr 16 03:12 EDT 1996 Received: from btr0x1.hrz.uni-bayreuth.de for thomas_w # - at - # btm2x2.mat.uni-bayreuth.de by www.ccl.net (8.7.1/950822.1) id DAA22986; Tue, 16 Apr 1996 03:12:05 -0400 (EDT) Received: from btm2x2.mat.uni-bayreuth.de by btr0x1.hrz.uni-bayreuth.de (4.1/btr0x1 (UBTGW/btr0x1-2.4.7)) id AA11010; Tue, 16 Apr 96 09:11:54 +0200 Received: by btm2x2.mat.uni-bayreuth.de (4.1/SMI-4.1) id AA04233; Tue, 16 Apr 96 09:07:41 +0200 Date: Tue, 16 Apr 96 09:07:41 +0200 From: thomas_w- at -btm2x2.mat.uni-bayreuth.de (Thomas Wieland) Message-Id: <9604160707.AA04233 # - at - # btm2x2.mat.uni-bayreuth.de> To: chemistry: at :www.ccl.net Subject: Detection of ring penetrations Content-Type: text Content-Length: 1394 Status: R 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 ****