From chemistry-request@www.ccl.net Fri Nov 13 00:47:42 1998 Received: from pobox.csc.fi (pobox.csc.fi [128.214.46.62]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id AAA04908 Fri, 13 Nov 1998 00:47:41 -0500 (EST) Received: from laaksonen.csc.fi (laaksonen.csc.fi [193.166.1.75]) by pobox.csc.fi (8.9.0.Beta5/8.9.0.Beta5/CSC/Rtrs-1.22) with ESMTP id HAA25885 for ; Fri, 13 Nov 1998 07:47:42 +0200 (EET) Date: Fri, 13 Nov 1998 07:45:42 +0200 (GTB Standard Time) From: Leif Laaksonen To: chemistry@www.ccl.net Subject: gOpenMol version 1.21 no available! Message-ID: X-X-Sender: laaksone@laaksonen.csc.fi MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, To all friends of comp chem and visualization, version 1.21 of gOpenMol (Win95/NT and Unix) is now available at location: http://laaksonen.csc.fi/gopenmol/ In the near future the same files will also be placed in: ftp://ccl.occ.edu/pub/chemistry/software/Unix/gopenmol To check out new features please have a look at the page: http://laaksonen.csc.fi/gopenmol/help/version12.html To follow up all the bug and fixes please check the page: http://laaksonen.csc.fi/gopenmol/knownbugs.html The list is unfortunately growing all the time... Thanks to you all who have supported me over the years with either critisism or encouraging words. Regards, -leif laaksonen ------------------------------------------------------------------- Center for Scientific Computing | Phone: 358 9 4572378 P.O. Box 405 | Mobile: 358 400425203 FIN-02101 Espoo | Telefax: 358 9 4572302 FINLAND | Mail: Leif.Laaksonen@csc.fi -------- URL: http://laaksonen.csc.fi/leif.laaksonen.html --------- From chemistry-request@www.ccl.net Fri Nov 13 11:15:27 1998 Received: from helma.cancer.univie.ac.at (root@helma.cancer.univie.ac.at [192.174.64.54]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id LAA08979 Fri, 13 Nov 1998 11:15:24 -0500 (EST) Received: from helma.cancer.univie.ac.at (ch@localhost [127.0.0.1]) by helma.cancer.univie.ac.at (8.8.7/8.8.7) with ESMTP id RAA09225 for ; Fri, 13 Nov 1998 17:15:16 +0100 Message-Id: <199811131615.RAA09225@helma.cancer.univie.ac.at> X-Mailer: exmh version 2.0.2 From: Christoph.Helma@univie.ac.at To: chemistry@www.ccl.net Subject: Looking for an utility to generate unique SMILES Reply-to: Christoph.Helma@univie.ac.at Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Date: Fri, 13 Nov 1998 17:15:15 +0100 Sender: ch@helma.cancer.univie.ac.at I am looking for an utility that converts a SMILES string to an unique SMILES notation (without isomeric information). Is there someone on the list wo programmed such a tool or who can give me a hint (I know currently only the Daylight toolkit)? It should run/compile on a PC with Linux. I will summarize for the list. Thanks a lot, Christoph Helma -- Christoph Helma christoph.helma@univie.ac.at Institut fuer http://helma.cancer.univie.ac.at/ Tumorbiologie-Krebsforschung Borschkegasse 8a tel +43-1-4277-65147 A-1090 Wien, Austria fax +43-1-4277-9651 From chemistry-request@www.ccl.net Fri Nov 13 18:57:11 1998 Received: from mirage.nlink.com.br (mirage.nlink.com.br [200.238.120.3]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id SAA13939 Fri, 13 Nov 1998 18:57:07 -0500 (EST) Received: from user (d-c1q-059.nlink.com.br [200.238.120.91]) by mirage.nlink.com.br (8.9.1a/8.9.1) with SMTP id UAA11641 for ; Fri, 13 Nov 1998 20:56:44 -0300 (EST) Message-ID: <000801be0f58$cef5b360$4478eec8@user> From: "Gustavo - NLink" To: Subject: QSAR Program Date: Fri, 13 Nov 1998 20:56:10 -0200 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 4.72.3110.5 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.3110.3 Dear All, A friend of mine wants to make some QSAR studies. He asked me, but I don't know much about the subject, so I would like to know if is there any softwares you could recommend, specially if (but not inly) it can run on a PC with Win95. He has heard about a couple of programs that are said to do the work: Molecular Analysis Pro Molecular Modelling Pro Dores anyone know about them? Thanks very much, ----------------------------------------- Gustavo de Miranda Seabra M.Sc. Student - Computational Chemistry Department of Fundamental Chemistry Federal University of Pernambuco - Brasil E-Mail: seabra@npd.ufpe.br -----------------------------------------