From chemistry-request@ccl.net Thu Jun 5 09:25:24 2003 Received: from ns2.tudelft.nl (ns2.tudelft.nl [130.161.180.65]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h55DPNUQ016695 for ; Thu, 5 Jun 2003 09:25:24 -0400 Received: from CONVERSION-DAEMON.mailhost1.tudelft.nl by mailhost1.tudelft.nl (PMDF V6.1-1 #40924) id <0HG000K01FB7FP{at}mailhost1.tudelft.nl> for chemistry{at}ccl.net; Thu, 05 Jun 2003 15:25:22 +0200 (MEST) Received: from mail.dct.tudelft.nl (tnw-dct1.dct.tudelft.nl [130.161.196.201]) by mailhost1.tudelft.nl (PMDF V6.1-1 #40924) with ESMTP id <0HG000MNBFFMX1{at}mailhost1.tudelft.nl> for chemistry{at}ccl.net; Thu, 05 Jun 2003 15:14:10 +0200 (MEST) Received: from TNW-DCT1/SpoolDir by mail.dct.tudelft.nl (Mercury 1.48); Thu, 05 Jun 2003 15:14:10 +0200 Received: from SpoolDir by TNW-DCT1 (Mercury 1.48); Thu, 05 Jun 2003 15:14:04 +0200 Date: Thu, 05 Jun 2003 15:14:03 +0200 From: Martijn Zwijnenburg Subject: ccl: iend, mxcore To: chemistry{at}ccl.net Message-id: <3EDF5E3A.24807.4D0896B@localhost> Organization: Delft University of Technology (TNW-DCT) MIME-version: 1.0 X-Mailer: Pegasus Mail for Windows (v4.11) Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Content-description: Mail message body Priority: normal Hi, We're trying to find the limitations of one of our machines (for getting the specs for our new machines) and have noticed that some jobs crash upon increasing the basis-set with the following error message: here are 1488 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1488 basis functions 3232 primitive gaussians 432 alpha electrons 432 beta electrons nuclear repulsion energy 32002.1321856990 Hartrees. Leave Link 301 at Thu Jun 5 14:59:36 2003, MaxMem= 6291456 cpu: 0.1 (Enter /opt/g98/g98/l302.exe) One-electron integrals computed using PRISM. ShPair-CalcS2-2 allocation failure: iend,mxcore= 4107035 4060616 Error termination via Lnk1e in /opt/g98/g98/l302.exe. Can somebody explain what's happening here? and what are iend and mxcore precisely? Thanx in advance Cheers, Martijn--------------------------------------------------------------- ---------- Martijn Zwijnenburg Lab. of Applied Organic Chemistry and Catalysis Delft University of Technology Julianalaan 136 2628 BL Delft The Netherlands Tel: 0031-(0)152782691 Fax: 0031-(0)152784700 e-mail: M.A.Zwijnenburg{at}tnw.tudelft.nl web page: http://come.to/tock From chemistry-request@ccl.net Wed Jun 4 17:45:58 2003 Received: from mail.uh.edu (Brazos.Mail.UH.EDU [129.7.69.102]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h54LjwLB008081 for ; Wed, 4 Jun 2003 17:45:58 -0400 Received: from conversion-daemon by mail.uh.edu (Sun Internet Mail Server sims.4.0.2001.07.26.11.50.p9) id <0HFZ00D018GJPW_at_mail.uh.edu> for chemistry_at_ccl.net; Wed, 4 Jun 2003 16:45:56 -0500 (CDT) Received: from localhost (Colorado.Mail.UH.EDU [129.7.69.103]) by mail.uh.edu (Sun Internet Mail Server sims.4.0.2001.07.26.11.50.p9) with ESMTP id <0HFZ00CO58GJGW_at_mail.uh.edu> for chemistry_at_ccl.net; Wed, 04 Jun 2003 16:45:55 -0500 (CDT) Date: Wed, 04 Jun 2003 16:45:55 -0500 (CDT) From: Niharendu.Choudhury_at_mail.uh.edu Subject: How to search To: chemistry_at_ccl.net Message-id: <490449719.1054763155314.JavaMail.root@localhost> MIME-version: 1.0 X-Mailer: Sun(TM) Web Access 1.2 Content-type: text/plain; charset=ISO-8859-1 Content-transfer-encoding: 7BIT Hi CCL developer/users How to search old (already posted) messages in the CCL net website for any specific topics? Niharendu Choudhury Dept. Chemistry Univ. Houston From chemistry-request@ccl.net Wed Jun 4 23:28:23 2003 Received: from hotmail.com (law15-f63.law15.hotmail.com [64.4.23.63]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h553SNUQ005135 for ; Wed, 4 Jun 2003 23:28:23 -0400 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Wed, 4 Jun 2003 20:28:22 -0700 Received: from 66.31.53.166 by lw15fd.law15.hotmail.msn.com with HTTP; Thu, 05 Jun 2003 03:28:21 GMT X-Originating-IP: [66.31.53.166] X-Originating-Email: [cam_banks_at_hotmail.com] From: "Cameron Banks" To: chemistry_at_ccl.net Subject: Kier--Hall Descriptors Date: Wed, 04 Jun 2003 23:28:21 -0400 Mime-Version: 1.0 Content-Type: text/plain; format=flowed Message-ID: X-OriginalArrivalTime: 05 Jun 2003 03:28:22.0277 (UTC) FILETIME=[84229350:01C32B12] Can anyone point me to a program in source code form that can be used to compute Kier--Hall topological indices? Thanks Cameron _________________________________________________________________ Tired of spam? Get advanced junk mail protection with MSN 8. http://join.msn.com/?page=features/junkmail From chemistry-request@ccl.net Thu Jun 5 08:37:25 2003 Received: from mail.unipd.it (mail.unipd.it [147.162.9.1]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h55CbJUQ015666 for ; Thu, 5 Jun 2003 08:37:20 -0400 Received: from mail (localhost [127.0.0.1]) by mail.unipd.it (Postfix) with SMTP id 4D13C1EB1FD; Thu, 5 Jun 2003 14:37:31 +0200 (MET DST) Received: (from Arturas.Ziemys_at_tigris.klte.hu) by mail (mini_sendmail/1.3.1 01aug2002); Thu, 05 Jun 2003 14:37:31 MET DST (sender root@mail) Received: from UNKNOWN(), claiming to be "mail.unipd.it" via SMTP by localhost.unipd.it, id smtpdAAA2aaaag; Thu Jun 5 14:37:04 2003 Received: from epr9 (epr9.chfi.unipd.it [147.162.53.36]) by mail.unipd.it (Postfix) with SMTP id 2C12A1EB1B0; Thu, 5 Jun 2003 14:18:48 +0200 (MET DST) From: "art'" Subject: CCL:NBO - non-Lewis orbitals MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----------NFMNJUOXDEQ4CCJ" Message-Id: <20030605121848.2C12A1EB1B0_at_mail.unipd.it> Date: Thu, 5 Jun 2003 14:18:48 +0200 (MET DST) To: undisclosed-recipients: ; ------------NFMNJUOXDEQ4CCJ Content-Type: text/html; Content-Transfer-Encoding: quoted-printable Hi CCL'ers,

One simple short question:

Can the total percentage of non-Lewis orbitals (electron density in
antibonding Lewis orbitals) in molecules (in NBO analysis) treated as
electron delocalization effect or conjugation level over all molecule ?


Best regards to all
Arturas Z.


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kyZiSWqiVtA1iAUbiNp7pg+xsVcyX8N7YG/PZuSMAdtx8i69wY9+LBMVEzx5xbOnKf4LgGFcpHZv NVB2XwuAnfXUVyjuvNw/n1WZs2E3x38VHG/etvAqAZxStfAWLp5ueRS0Qva2s1DquoHXBbsV6lNN 3WuTvgHnXOrPPGRIh9w3fxhLE4WywEq6zl9Zp9irww8cnBvJtPAkW0Hyj8xXDTGqHL5w6x+QTIuq EqFRnxF2JMeFzyFTGrT0iPZnRZEwf4YU3/Ycl/CcE9CyrVTUEaP/INIK6j5Ea53ZsWIu2jLM1SS8 yJpo4DboaICl ------------NFMNJUOXDEQ4CCJ-- From chemistry-request@ccl.net Thu Jun 5 10:40:49 2003 Received: from mailgate.tripos.com (mailgate.tripos.com [192.160.145.7]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h55EenUQ019226 for >ccl.net>; Thu, 5 Jun 2003 10:40:49 -0400 Message-Id: <200306051440.h55EenUQ019226<>server.ccl.net> From: "Paul Hawkins" >tripos.com> To: "Cameron Banks" >hotmail.com>, >ccl.net> Date: Thu, 5 Jun 2003 10:39:54 -0400 Subject: RE: Kier--Hall Descriptors MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit In-Reply-To: >hotmail.com> X-Verify: Valid sender address in headers Cameron, The Molconn-Z package, available through SYBYL from Tripos or direct from EduSoft in certain circumstances, provides the Kier-Hall descriptors. Source code form may well be a problem, you certainly cannot get it from us and I suspect EduSoft would be loath to give it out too. You might have to contact Lamont Kier directly (or maybe Monty Hall) to get the source code. Paul Hawkins Applications Scientist Tripos Inc 1699 South Hanley Road St. Louis MO 63144 Ph: 617-899-4151 E-mail: phawkins<>tripos.com www.tripos.com -----Original Message----- From: Computational Chemistry List [mailto:chemistry-request<>ccl.net]On Behalf Of Cameron Banks Sent: Wednesday, June 04, 2003 11:28 PM To: chemistry<>ccl.net Subject: CCL:Kier--Hall Descriptors Can anyone point me to a program in source code form that can be used to compute Kier--Hall topological indices? Thanks Cameron _________________________________________________________________ Tired of spam? Get advanced junk mail protection with MSN 8. http://join.msn.com/?page=features/junkmail -= This is automatically added to each message by mailing script =- To send e-mail to subscribers of CCL put the string CCL: on your Subject: line and send your message to: CHEMISTRY<>ccl.net Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST<>ccl.net HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs If your mail is bouncing from CCL.NET domain send it to the maintainer: Jan Labanowski, jkl<>ccl.net (read about it on CCL Home Page) -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ From chemistry-request@ccl.net Thu Jun 5 10:58:20 2003 Received: from ccl.net (pagergate.ccl.net [192.148.249.4]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h55EwKUQ019689 for >ccl.net>; Thu, 5 Jun 2003 10:58:20 -0400 Received: from krakow.ccl.net (krakow.ccl.net [192.148.249.195]) by ccl.net (8.11.6+Sun/8.11.6/OSC 2.1) with ESMTP id h55EwGD12239; Thu, 5 Jun 2003 10:58:16 -0400 (EDT) Date: Thu, 5 Jun 2003 10:58:15 -0400 (EDT) From: Jan Labanowski >ccl.net> To: Niharendu.Choudhury<>mail.uh.edu cc: Jan Labanowski >ccl.net>, chemistry<>ccl.net Subject: Re: CCL:How to search In-Reply-To: <490449719.1054763155314.JavaMail.root@localhost> Message-ID: >krakow.ccl.net> MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Niharendu, You have a valid point. The CCL search engines (the Text and Regular Expression ones) are coming and going out of operation lately. There are reasons for it... 1) I (the maintainer of CCL) am going to Europe for 5 weeks starting Jun 15. I will have occasional contact with the CCL.NET computers over the modem and local European Internet Providers, but will not be able to do any extensive file transfers or editing. I will not be also able to "push the button". 2) With the current level of crackers activity and spammers looking for exploits, I am quite worried to leave these options on. Bad guys can bring the machines down by submitting searches every second or so, and I need to write a lot of tricky code to prevent it. Moreover, I need to really audit the security of these scripts. For example, the longer regexp searches give you the option to return result via e-mail, so you do not have to wait for the browser to show you something... Now... THERE IS NO WAY to make sure that e-mail address entered is the legitimate one. You can enter george<>whitehouse.gov and it will take it, and diligently send the results there... Yes... I know... There are ways... There is subscriber list to check against... But it is work... work... work... 3) Many exploits are possible with search engines, and I do not necessarily want to advertise them on the list. We will see what I can do before I leave, but the likely scenario is that I will disable these services for a while, until I am with "physical contact" (oh well... could not help it... this is a kind of contact left at my age...) with computers, so I can fix stuff within hours... In any case... It is the warning that if something goes really bad when I am out, the CCL will need to wait till end of July before it is alive again. Jan Labanowski... CCL Maintainer... The guy who pushes this cart... Jan K. Labanowski | phone: 614-292-9279, FAX: 614-292-7168 Ohio Supercomputer Center | E-mail: jkl<>ccl.net 1224 Kinnear Rd, | http://www.ccl.net/~jkl Columbus, OH 43212-1163 | http://www.ccl.net/ http://asdn.net/ On Wed, 4 Jun 2003 Niharendu.Choudhury<>mail.uh.edu wrote: > Date: Wed, 04 Jun 2003 16:45:55 -0500 (CDT) > From: Niharendu.Choudhury<>mail.uh.edu > To: chemistry<>ccl.net > Subject: CCL:How to search > > Hi CCL developer/users > How to search old (already posted) messages in the CCL net website for any specific topics? > Niharendu Choudhury > Dept. Chemistry > Univ. Houston > > > > -= This is automatically added to each message by mailing script =- > To send e-mail to subscribers of CCL put the string CCL: on your Subject: line > and send your message to: CHEMISTRY<>ccl.net > > Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST<>ccl.net > HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs > > If your mail is bouncing from CCL.NET domain send it to the maintainer: > Jan Labanowski, jkl<>ccl.net (read about it on CCL Home Page) > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > > From chemistry-request@ccl.net Thu Jun 5 11:22:27 2003 Received: from hal.netbox.cz (hal.netbox.cz [212.96.166.1]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h55FMQUQ020438 for ; Thu, 5 Jun 2003 11:22:26 -0400 Received: from chemi.muni.cz (r10s01p08.home.nbox.cz [212.96.184.72]) by hal.netbox.cz (Postfix) with ESMTP id DA94B171D6B for ; Thu, 5 Jun 2003 17:22:24 +0200 (CEST) Message-ID: <3EDF602B.1030402!at!chemi.muni.cz> Date: Thu, 05 Jun 2003 17:22:19 +0200 From: Lubos Vrbka Reply-To: shnek!at!chemi.muni.cz Organization: NCBR User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.4) Gecko/20030529 X-Accept-Language: en-us, en MIME-Version: 1.0 To: chemistry!at!ccl.net Subject: CCL: chemical formula editors for windows - summary References: <3EDDC287.2070609!at!chemi.muni.cz> In-Reply-To: <3EDDC287.2070609!at!chemi.muni.cz> Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit dear ccl'ers i post summary from the discussion about the formula editors and about isis draw problems... ISIS DRAW ========= the free version of the isis draw is not capable of doing exports to some file formats (eps, jpg, chemdraw, wmf and some others) because it requires presence of third-party software (ExoGraphics ConSystant) that is included only in the commercial version. however, even the commercial version doesn't work ok now (version 2.5), but responsible persons know about it and they're trying to solve the problem. FORMULA EDITORS =============== you can find some kind of comparison of 5 probably most used editors at http://dragon.klte.hu/~gundat/rajzprogramok/dprog.html they (mostly) aren't free, but it can provide good starting point when thinking about which one to use... at the end of the document, there's also brief description of some other free software packages further information are given only for programs i've installed, for the others just links to their webpages are given ----- the most recommended software was xdrawchem (unix) / windrawchem (windows). they can be found and downloaded at http://www.prism.gatech.edu/~gte067k/xdrawchem/ http://www.prism.gatech.edu/~gte067k/windrawchem/ compatible with each other load xdc (internal), mol (mdl molfile), cml (chemical markup language) save mol, cml, cdxml (chemdraw xml), xdc export bmp, svg, png, eps input/output to geometry formats using openbabel ----- mdl isis draw http://www.mdli.com/products/isisdraw.html free version has some limitation (exporting, stereochemistry) internal format skc - readable by chemsketch import mol, rxn, tgf - i have tested mol only export mol, tgf - i have tested mol only ----- acd labs chemsketch http://www.acdlabs.com/download/ have also some add-ins for isis draw-chemsketch cooperation internal format sk2 load mol, skc, rxn, chm, cdx, mst, rpt, wmf save mol, skc, rxn, chm, cdx, mst, rpt, wmf, cml, bmp, dib, pcx, tif, gif 3d view support very good documentation ----- winplt http://www.chem.wisc.edu/areas/reich/plt/winplt.htm very good plotting program internal format plt import bmp, gif, jpg export wmf, bmp, eps, gif, webpage presentation ----- jchempaint http://jchempaint.sourceforge.net/ java based - platform independent, current active development bkchem http://www.nongnu.org/bkchem/index.html python based - platform independent, should have eps output support marvin http://www.chemaxon.com/products.html java based - platform independent, good for web publishing chemtool http://ruby.chemie.uni-freiburg.de/~martin/chemtool/chemtool.html unix only, using gtk and x11 pdf, mdl, eps support, latex syntax available ----- my favorites: chemsketch + windrawchem (to produce eps) winplt chemtool seems to be promising thanks go to all people who replied to me... i'm sorry that i don't list them here, but there were many of them... :o) thank you for your help. regards, lubos -- ################################################# Lubos Vrbka National Centre for Biomolecular Research Masaryk university, Brno, Czech Republic shnek!at!chemi.muni.cz http://www.chemi.muni.cz/~shnek tel. +420 541 129 508 ################################################# From chemistry-request@ccl.net Thu Jun 5 11:28:04 2003 Received: from web15214.mail.bjs.yahoo.com (web15214.mail.bjs.yahoo.com [202.3.77.144]) by server.ccl.net (8.12.8/8.12.8) with SMTP id h55FS1UQ020598 for >ccl.net>; Thu, 5 Jun 2003 11:28:02 -0400 Message-ID: <20030605152755.58562.qmail<>web15214.mail.bjs.yahoo.com> Received: from [218.1.97.34] by web15214.mail.bjs.yahoo.com via HTTP; Thu, 05 Jun 2003 23:27:55 CST Date: Thu, 5 Jun 2003 23:27:55 +0800 (CST) From: =?gb2312?q?Jinsong=20Zhao?= >yahoo.com.cn> Subject: CCL: van der Waals radii of element To: CCL >ccl.net> MIME-Version: 1.0 Content-Type: text/plain; charset=gb2312 Content-Transfer-Encoding: 8bit Dear all, Where I could find the precise van der Waals radii for various element? I need them in my calculation of molecular volume and surface area. Thanks in advance! Regards, Jinsong _________________________________________________________ Do You Yahoo!? AwA,MxBgJ@=g5D!0Dc!1JGK-#? http://cn.rd.yahoo.com/mail_cn/tag/?http://cn.surveys.yahoo.com/cn_user_profile_study_may2003 From chemistry-request@ccl.net Thu Jun 5 11:53:59 2003 Received: from dedalus.lcc.ufmg.br (dedalus.lcc.ufmg.br [150.164.65.10]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h55FrwUQ021119 for ; Thu, 5 Jun 2003 11:53:59 -0400 Received: from dedalus.lcc.ufmg.br (loopback [127.0.0.1]) by dedalus.lcc.ufmg.br (8.12.8p1/8.12.8) with ESMTP id h55Flmeu065612; Thu, 5 Jun 2003 12:47:48 -0300 Received: from localhost (amolive@localhost) by dedalus.lcc.ufmg.br (8.12.8p1/8.12.8/Submit) with ESMTP id h55Flk0P047306; Thu, 5 Jun 2003 12:47:46 -0300 Date: Thu, 5 Jun 2003 12:47:46 -0300 (BSC) From: andre mauricio de oliveira X-X-Sender: amolive@dedalus To: Cameron Banks cc: chemistry(at)ccl.net Subject: Re: CCL:Kier--Hall Descriptors In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Dr Cameron Try DRAGON, by Todeschini group. Greets. On Wed, 4 Jun 2003, Cameron Banks wrote: > Can anyone point me to a program in source code form that can be used to > compute Kier--Hall topological indices? > > Thanks > > Cameron > > _________________________________________________________________ > Tired of spam? Get advanced junk mail protection with MSN 8. > http://join.msn.com/?page=features/junkmail > > > > -= This is automatically added to each message by mailing script =- > To send e-mail to subscribers of CCL put the string CCL: on your Subject: line > and send your message to: CHEMISTRY(at)ccl.net > > Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST(at)ccl.net > HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs > > If your mail is bouncing from CCL.NET domain send it to the maintainer: > Jan Labanowski, jkl(at)ccl.net (read about it on CCL Home Page) > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > > > Andre Mauricio de Oliveira VOICE +55-031-374-1325 +55-031-499-5765 FAX +55-031-499-5700 Laboratorio de QSAR e Modelagem Molecular Nucleo de Estudos em Quimica Medicinal (NEQUIM) NEQUIM's Homepage: http://www.qui.ufmg.br/~nequim Departamento de Quimica ICEx Federal University of Minas Gerais Av Antonio Carlos 6627 Pampulha ZIP CODE 31270-901 Belo Horizonte MG Brazil From chemistry-request@ccl.net Thu Jun 5 14:32:39 2003 Received: from haney.hbond.com (haney.hbond.com [207.137.2.252]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h55IWbUQ026962 for ; Thu, 5 Jun 2003 14:32:38 -0400 Received: (from haney@localhost) by haney.hbond.com (8.9.3/8.9.3) id LAA01503; Thu, 5 Jun 2003 11:32:34 -0700 From: "Dr. David N. Haney" Message-Id: <200306051832.LAA01503|at|haney.hbond.com> Subject: Kier--Hall Descriptors To: cam_banks|at|hotmail.com, chemistry|at|ccl.net Date: Thu, 5 Jun 2003 11:32:34 -0700 (PDT) Cc: haney|at|haney.hbond.com (Dr. David N. Haney) X-Mailer: ELM [version 2.5 PL5] MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Cameron, As Paul Hawkins pointed out, one of the best source of software to calculate Kier--Hall topological indices is the original Kier-Hall code, Molconn-Z. It is available in many forms including as an add-on to Sybyl (from Tripos). For those that are more interested in getting into the "nitty-gritty" of code work, EduSoft offers a version called Molconn-Z Toolkit. What this provides is the access to each and all descriptors via a library and call functions. Example C++ code for using either Daylight SMILES library (www.daylight.com, extra license required) or OELIB library (www.eyesopen.com, GNU license) interface for reading in structures and printing out results. It also includes our standard Stand Alone Molconn-Z C++ application. A separate Toolkit is also available for our HINT library of fuctions which are useful for SCORING docking functions. For additional information, please see our Toolkit website: http://www.edusoft-lc.com/toolkits/index.html -- ######### David N. Haney, Ph.D. ######### # Haney Associates Phone - 858-483-1197 # # 5455 Westknoll Dr. FAX - 858-483-1046 # # La Jolla, CA 92037 Email - haney|at|hbond.com # ################# ##################### From chemistry-request@ccl.net Thu Jun 5 19:49:14 2003 Received: from red.CACheSoftware.com ([12.17.172.66]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h55NnEUQ032354; Thu, 5 Jun 2003 19:49:14 -0400 Received: from dgallagher.cachesoftware.com ([192.168.110.100]) by red.CACheSoftware.com (8.11.6/8.9.3/3) with ESMTP id h55NnHo20297; Thu, 5 Jun 2003 16:49:17 -0700 Message-Id: <5.2.0.9.0.20030605162908.021fb480|at|mail.cachesoftware.com> X-Sender: daveg|at|mail.cachesoftware.com (Unverified) X-Mailer: QUALCOMM Windows Eudora Version 5.2.0.9 Date: Thu, 05 Jun 2003 16:48:09 -0700 To: chemistry|at|ccl.net From: David Gallagher Subject: CCL: Structure Guided Drug Discovery Seminar Cc: chemistry-request|at|ccl.net Mime-Version: 1.0 Content-Type: multipart/alternative; boundary="=====================_1350853==.ALT" --=====================_1350853==.ALT Content-Type: text/plain; charset="us-ascii"; format=flowed Seminar Announcement: Structure Guided Drug Discovery with Molecular Modeling 1. Discovering Asparagine Synthetase Inhibitors using Molecular Modeling 2. Active-Site Identification, Ligand Design, Docking, & QSAR 3. Demonstration of new BioMedCAChe 6.0 for Windows Abstracts & further info: http://www.cachesoftware.com/sem/ Venues and Dates (2003): San Diego, CA Monday, August 4th, pm San Francisco, CA Tuesday, August 5th, am Cincinnati, OH Wednesday, August 6th Philadelphia, PA Thursday, August 7th, am Princeton, NJ Thursday, August 7th, pm Boston, MA Friday, August 8th, am Sponsored by CAChe Group, Fujitsu For free registration contact Kristin at sales|at|cachesoftware.com (1 503 746 3602) --=====================_1350853==.ALT Content-Type: text/html; charset="us-ascii"                     Seminar  Announcement:

Structure Guided Drug Discovery with Molecular Modeling

1. Discovering Asparagine Synthetase Inhibitors using Molecular Modeling
2. Active-Site Identification, Ligand Design, Docking, & QSAR
3. Demonstration of new BioMedCAChe 6.0 for Windows

Abstracts & further info: http://www.cachesoftware.com/sem/

                   Venues and Dates (2003):
San Diego, CA                    Monday, August 4th, pm 
San Francisco, CA            Tuesday, August 5th, am
Cincinnati, OH                  Wednesday, August 6th   
Philadelphia, PA               Thursday, August 7th, am 
Princeton, NJ                    Thursday, August 7th, pm       
Boston, MA                        Friday, August 8th, am        

Sponsored by CAChe Group, Fujitsu
For free registration contact Kristin at sales|at|cachesoftware.com
(1 503 746 3602)




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