From chemistry-request[ AT ]server.ccl.net Wed Mar 13 12:27:32 2002 Received: from kafka.net.nih.gov ([165.112.130.10]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g2DHRWp06617 for ; Wed, 13 Mar 2002 12:27:32 -0500 Received: from I.T.S.ME ([129.43.27.170]) by kafka.net.nih.gov (/8.10.1) with ESMTP id g2DHRVQ15476; Wed, 13 Mar 2002 12:27:31 -0500 (EST) Date: Wed, 13 Mar 2002 12:24:00 -0500 (Eastern Standard Time) From: "M. Nicklaus" To: Gerry Lushington cc: chemistry.,at,.ccl.net, mn1.,at,.helix.nih.gov Subject: Re: CCL:3D to 2D coordinate compression In-Reply-To: Message-ID: X-X-Sender: mn1 #at# helix.nih.gov MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Wed, 13 Mar 2002, Gerry Lushington wrote: > At the risk of sounding retrograde, does anyone know of a good (preferably > simple, UNIX based) program to project 3D coordinates down to reasonable > looking 2D structures? Obviously a trivial suggestion could be to > arbitrarily wipe out one axis, but as you can imagine that can produce some > pretty awful looking tangles. CACTVS (see http://www2.chemie.uni-erlangen.de/software/cactvs/) does a very good job at this. You can either use the graphical Structure Browser (csbr), or write a simple script. Marc ------------------------------------------------------------------------ Marc C. Nicklaus, Ph.D. NIH/NCI at Frederick E-mail: mn1 ^%at%^ helix.nih.gov Bldg 376, Rm 207 Phone: (301) 846-5903 376 Boyles Street Fax: (301) 846-6033 FREDERICK, MD 21702 USA Head, Computer-Aided Drug Design MiniCore Facility Laboratory of Medicinal Chemistry, Center for Cancer Research, National Cancer Institute at Frederick, National Institutes of Health http://rex.nci.nih.gov/RESEARCH/basic/medchem/mcnbio.htm ------------------------------------------------------------------------