From chemistry-request@server.ccl.net Sun Apr 9 06:14:41 2000 Received: from tigris.klte.hu (tigris.klte.hu [193.6.138.33]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA26286 for ; Sun, 9 Apr 2000 06:14:39 -0400 Received: from anti07 (193.6.133.59) by tigris.klte.hu (MX V5.1-A Vn6f) with SMTP for ; Sun, 9 Apr 2000 12:16:17 +0200 Message-ID: <001501bfa20c$ce35c1c0$3b8506c1@chem.klte.hu> From: "Tamas E. Gunda" To: References: Subject: Re: CCL:about Schakal format Date: Sun, 9 Apr 2000 12:17:26 +0200 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-2" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2615.200 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2615.200 > Dear all, > What is program that can convert XYZ coordinates to Schakal > format? I try to use Babel program but it not work. > > Sincerely Your, > Chinapong The only one I know is Mol2Mol from http://www.compuchem.com Dr Tamas E. Gunda Research Group for Antibiotics of the Hungarian Acad. Sci. University of Debrecen, POBox 36 H-4010 Debrecen, Hungary tel.: (+36-52) 316666/2472 fax: (+36-52) 512914 e-mail: tamasgunda@tigris.klte.hu home-page: www.klte.hu/~gundat/gunda.htm From chemistry-request@server.ccl.net Sun Apr 9 14:56:23 2000 Received: from bobino.chemcomp.com (bobino.sefmedia.com [207.164.6.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA29028 for ; Sun, 9 Apr 2000 14:56:23 -0400 Received: from mid-tgn-nex-vty69.as.wcom.net (mid-tgn-nex-vty69.as.wcom.net [216.192.72.69]) by bobino.sefmedia.com (NTMail 5.05.0002/NT6102.00.ff403942) with ESMTP id fhwfaaaa for chemistry@ccl.net; Sun, 9 Apr 2000 14:56:19 -0400 Message-ID: <03a401bfa255$567fd000$9535fea9@cotter> From: "bill email" To: "Poda, Gennady" , References: Subject: Re: CCL:QSAR software Date: Sun, 9 Apr 2000 14:48:49 -0400 I invite you to visit our web site at: http://www.chemcomp.com and if you would like more information, please do not hesitate to contact me at: hayden@chemcomp.com Thanks, Bill ----- Original Message ----- From: Poda, Gennady To: Sent: Tuesday, March 21, 2000 11:30 AM Subject: CCL:QSAR software > > Dear CCLers, > > I am trying to collect information about QSAR software alternative to > well-known suites of Tripos and Oxford Molecular (mainly chemometrics, > freeware or for a reasonable price). > > So I would appreciate if you could site any competitive program (web site?) > which can do good QSAR work (NNs, GAs, PLS, GOLPE, etc.) with a good > descriptor set, variable selection/pruning/data preprocessing and model > validation (LOO, cross-validation, etc.). Any hints will be highly > appreciated. > > I will post a summary. > > Thanks a lot for your participation. > > Gennady Poda > > NIOSH/CDC > E-mail: gep4@cdc.gov > > From chemistry-request@server.ccl.net Sun Apr 9 21:30:21 2000 Received: from lrz.uni-muenchen.de (root@lsanca1-ar99-078-042.biz.dsl.gtei.net [4.3.78.42]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id VAA30330 for ; Sun, 9 Apr 2000 21:30:20 -0400 Received: (from eugene.leitl@localhost) by lrz.uni-muenchen.de (8.8.8/8.8.8) id SAA02731 for ; Sun, 9 Apr 2000 18:30:07 -0700 Resent-From: Eugene Leitl Resent-Message-ID: <14577.11935.586167.709199@lrz.uni-muenchen.de> Resent-Date: Sun, 9 Apr 2000 18:30:07 -0700 (PDT) Resent-To: X-Mailer: Mozilla 4.7 [en] (Win95; I) X-Accept-Language: en MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Message-Id: Reply-To: wendy@warr.com Organization: Wendy Warr & Associates Comments: To: chminf-l@listserv.indiana.edu, chemweb@ic.ac.uk, mol-diversity@listserv.arizona.edu From: "Dr. Wendy A. Warr" To: ACSMEDI@LISTS.WAYNE.EDU Subject: Cheminformatics - supply and demand Date: Sun, 9 Apr 2000 17:36:53 +0100 This message is posted to four lists. Please excuse duplicates. The full text of my presentation on "cheminformatics" and the shortage of skilled personnel in the discipline (a presentation given at an ACS COMP division symposium held in New Orleans in August 1999), is now available (FREE) in Warr Zone at http://www.warr.com/warrzone.htm The Contents list for the full report is at http://www.warr.com/norleans.html Wendy -- Dr Wendy A Warr Wendy Warr & Associates, 6 Berwick Court Holmes Chapel, Cheshire CW4 7HZ, England Tel/fax +44 (0)1477 533837 wendy@warr.com http://www.warr.com