From ccl@www.ccl.net Tue Feb 25 06:25:27 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id FAA22069; Tue, 25 Feb 1997 05:58:39 -0500 (EST) Received: from mail-d.bcc.ac.uk for leslie@ri.ac.uk by bedrock.ccl.net (8.8.3/950822.1) id FAA28462; Tue, 25 Feb 1997 05:58:37 -0500 (EST) Received: from ri.ac.uk (actually davy.ri.ac.uk) by mail-d.bcc.ac.uk with SMTP (PP); Tue, 25 Feb 1997 10:58:00 +0000 Received: from faraday.ri.ac.uk by ri.ac.uk (5.x/SMI-SVR4) id AA14319; Tue, 25 Feb 1997 11:00:49 GMT Received: from localhost by faraday.ri.ac.uk (950413.SGI.8.6.12) id LAA03382; Tue, 25 Feb 1997 11:00:49 GMT Date: Tue, 25 Feb 1997 11:00:49 +0000 (WET) From: "Prof. Leslie Glasser" X-Sender: leslie@faraday To: chemistry@ccl.net Subject: CCL: crystal packing calculations Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Further potentially useful references to crystal packing attempts: 'Ab initio Prediction of Polymorphs', FJJ Leusen, J Cryst. Growth (1996) 166(1-4), 900-3 - a brief review and some recent applications. 'Predicting the Crystal Structure of Organic Molecular Materials', AM Chaka, et al., Acta Cryst. (1996) B52(1), 165-183 - describes a new program for rigid molecules, which selectively searches only the most likely 13 space groups (a la Kitaigorodskii). 'Calculations on Crystal Packing of a Flexible Molecule: Leu-Enkephalin' L Glasser and HA Scheraga, J Mol Biol. (1988) 199, 513-524 - an early trial-and-error attempt (a la Kitaigorodskii) at packing a flexible molecule, and the consequences of H-bonding. Leslie (Prof) L. Glasser glasser@aurum.chem.wits.ac.za [Dept. Chemistry, Univ. Witwatersrand, Johannesburg, S. Africa] Mailing address until July, 1997: Chemical Crystallography, Inorganic Chemistry Lab., 9 Parks Road, Oxford OX1 3QS, England Tel: Intl + 44 1865 270 832 FAX: Intl + 44 1865 272 699 Institutional address: Royal Institution of Great Britain Tel: Intl + 44 + 171-409-2992 21 Albemarle St., FAX: Intl + 44 + 171-629-3569 London W1X 4BS, UK E-mail: leslie@ri.ac.uk From ccl@www.ccl.net Tue Feb 25 09:25:31 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id IAA22865; Tue, 25 Feb 1997 08:39:40 -0500 (EST) Received: from zeus.uncor.edu for jose@zeus.uncor.edu by bedrock.ccl.net (8.8.3/950822.1) id IAA29886; Tue, 25 Feb 1997 08:39:27 -0500 (EST) Received: from zeus.uncor.edu by zeus.uncor.edu; (5.65/1.1.8.2/17Feb97-0529PM) id AA09155; Tue, 25 Feb 1997 10:40:33 -0500 Sender: jose@zeus.uncor.edu Message-Id: <331307F1.3F54@zeus.uncor.edu> Date: Tue, 25 Feb 1997 10:40:33 -0500 From: "Dr. Jose S. DUCA" X-Mailer: Mozilla 3.01Gold (X11; I; OSF1 V3.0 alpha) Mime-Version: 1.0 To: chemistry@ccl.net Subject: GAR2PED Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCL'ers; I need the ftp address or the URL to download the gar2ped utility since my address book has crashed. Could anybody help me? Thanx in advance, Jose From ccl@www.ccl.net Tue Feb 25 09:30:02 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id IAA22943; Tue, 25 Feb 1997 08:50:48 -0500 (EST) Received: from gig.usda.gov for srheller@gig.usda.gov by bedrock.ccl.net (8.8.3/950822.1) id IAA00081; Tue, 25 Feb 1997 08:50:44 -0500 (EST) Received: by gig.usda.gov (5.x/SMI-SVR4) id AA21812; Tue, 25 Feb 1997 08:47:29 -0500 Date: Tue, 25 Feb 1997 08:47:28 -0500 (EST) From: "Stephen R. Heller" To: jcicshelp , chemistry@ccl.net, chminf-l@iubvm.ucs.indiana.edu, orgchem@extreme.chem.rpi.edu Subject: software for review Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Subject: Software and Database for Review February 25, 1997 Subject: Computer Software for Review As the Software Review Editor for the ACS Journal of Chemical Information and Computer Science (JCICS) I often get software for review in the journal. I have 3 new software and database products. I am looking for people who are willing to review these software/databases products. In return for the review which is published in JCICS you get to keep the software or database. The review should be completed in 1-3 months. The length of the review is 4-10 double spaced typed pages. Sample reviews can be found in most of the recent issues of JCICS. Please try to give me some (short) reason to choose you over another person. DO NOT SAY YOU WILL REVIEW ANYTHING I HAVE AVAILABLE. Messages with such replies are trashed! I have tried this approach for about the past five years and it is working reasonably well. (REMINDER: For those who haven't finished your reviews of software sent months and months ago, this last sentence does not apply to you!) As a result, I am continuing this new method to find reviewers using this e- mail/user group system. I reserve the right to abandon this if it is a problem, or inappropriate. I will not notify people if I have found a reviewer. If you don't hear from me within a few days I have chosen someone else to review the particular package. As I get many, many, (too many) replies to this message, please do not respond after 28 February 1997 (Friday), as I am sure the software will be gone by then. I can be reached on Internet (SRHELLER@GIG.USDA.GOV). PLEASE BE SURE TO INCLUDE AN STREET ADDRESS, PHONE, and FAX NUMBER!!! (I send the software by Federal Express.) Without this information I WILL NOT consider your request. Steve Heller The packages I now have are: 1. ChemSymphony from Cherwell Scientific. This is a JAVA program requiring either Netscape 3 or Explorer 3. ChemSymphony is a set of JAVA applets that allows 3-D molecular structures to be easily incorporated into HMTL documents. The system understand most of the common file formats. The structures can be manipulated in real time, rendered in a variety of styles, and edited by the user. The person selected to do the review will receive the software via e- mail. 2. Accord for Microsoft Access, Windows version. This is Synopsys' new chemical spreadsheet package. Chemical properties can be calculated by linking an Accord function to a database field containing a chemical object. 3. EndNote Plus from Niles & Associates. This is version 2.3 for WordPerfect 6.1 and Microsoft Word 97. EndNote is a bibliographic database program used to manage references and create bibliographies. Steve Heller, USDA, ARS, Plant Genome Project Bldg. 005, Room 337 Beltsville, MD 20705-2350 USA Phone: 301-504-6055 FAX: 301-504-6231 E-mail: srheller@gig.usda.gov WWW: www.hellers.com/~steve From ccl@www.ccl.net Tue Feb 25 10:28:38 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id KAA23821; Tue, 25 Feb 1997 10:17:19 -0500 (EST) Received: from gibbs.oit.unc.edu for tropsha@gibbs.oit.unc.edu by bedrock.ccl.net (8.8.3/950822.1) id KAA04084; Tue, 25 Feb 1997 10:17:19 -0500 (EST) Received: by gibbs.oit.unc.edu (8.7.5/10.1) id KAA07346; Tue, 25 Feb 1997 10:17:19 -0500 (GMT+5:00) Date: Tue, 25 Feb 1997 10:17:16 -0500 From: Alex Tropsha To: CCL Subject: CCL: Mol2 to SMILES Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi folks: Can anyone provide me with a link to a free software that converts mol and/or mol2 files to SMILES. Thanks a lot. =Alex Tropsha= xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Alexander Tropsha, Ph.D. x x Assistant Professor, Director x x the Laboratory for Molecular Modeling x x CB # 7360, Beard Hall x x School of Pharmacy x x University of North Carolina x x Chapel Hill, NC 27599-7360 x x Tel. (919) 966-2955 x x Fax (919) 966-6919 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx From ccl@www.ccl.net Tue Feb 25 10:30:59 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id KAA23760; Tue, 25 Feb 1997 10:09:50 -0500 (EST) Received: from gig.usda.gov for srheller@gig.usda.gov by bedrock.ccl.net (8.8.3/950822.1) id KAA03676; Tue, 25 Feb 1997 10:09:49 -0500 (EST) Received: by gig.usda.gov (5.x/SMI-SVR4) id AA26363; Tue, 25 Feb 1997 10:06:39 -0500 Date: Tue, 25 Feb 1997 10:06:38 -0500 (EST) From: "Stephen R. Heller" To: jcicshelp , chemistry@ccl.net, chminf-l@iubvm.ucs.indiana.edu, orgchem@extreme.chem.rpi.edu Subject: Additional chemistry software for review Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Subject: More Software and Database for Review February 25, 1997 Subject: Computer Software for Review As the Software Review Editor for the ACS Journal of Chemical Information and Computer Science (JCICS) I often get software for review in the journal. Today I have 2 additional new software products. I am looking for people who are willing to review these software products. In return for the review which is published in JCICS you get to keep the software or database. The review should be completed in 1-3 months. The length of the review is 4-10 double spaced typed pages. Sample reviews can be found in most of the recent issues of JCICS. Please try to give me some (short) reason to choose you over another person. DO NOT SAY YOU WILL REVIEW ANYTHING I HAVE AVAILABLE. Messages with such replies are trashed! I have tried this approach for about the past five years and it is working reasonably well. (REMINDER: For those who haven't finished your reviews of software sent months and months ago, this last sentence does not apply to you!) As a result, I am continuing this new method to find reviewers using this e- mail/user group system. I reserve the right to abandon this if it is a problem, or inappropriate. I will not notify people if I have found a reviewer. If you don't hear from me within a few days I have chosen someone else to review the particular package. As I get many, many, (too many) replies to this message, please do not respond after 28 February 1997 (Friday), as I am sure the software will be gone by then. I can be reached on Internet (SRHELLER@GIG.USDA.GOV). PLEASE BE SURE TO INCLUDE AN STREET ADDRESS, PHONE, and FAX NUMBER!!! (I send the software by Federal Express.) Without this information I WILL NOT consider your request. Steve Heller The packages I now have are: 1. MoleCalc A new chemistry shareware software product for Apple Macintosh computers titled MoleCalc. The program is a must for practicing chemists and students alike. Chemistry teachers will appreciate the ability to demonstrate the importance of significant figures and uncertainty in atomic weights. Features: * Enter and display formulas using standard chemical notation with the ease of the Apple Macintosh graphical user interface * Select constituent elements of compounds quickly using the standard "Periodic Table" layout via mouse clicks without the need for keyboard input * Calculate atomic weight of compounds containing any of the known 109 elements * Calculate atomic weight of compounds containing commonly used stable isotopes * Calculated atomic weight can be displayed to the correct significant digits depending upon the selected constituent elements * Calculates uncertainty in the calculated atomic weight based upon the entered elements constituent in the compound * Calculates weights and uncertainties based on the 1989 Report of the Commission on Atomic Weights and Isotopic Abundances of the IUPAC * Displays Hill formula for entered compound * Displays weight percent or weight fraction of each constituent element of the entered compound * Supports cut & paste for transfer of calculated results to other applications such as spreadsheets or wordprocessors 2.Periodic A chemistry shareware software product for Apple Macintosh computers titled Periodic. This periodic table database has numerous unique features and contains 27 data fields of information for each of the currently known 112 elements. All data can be viewed graphically by period, group or for all known elements. Features: * Select data for desired element(s) quickly using the standard "periodic table" layout without keyboard input. * Display information from 27 different data fields for each of the known 112 elements. * Slider control allows highlighting of elements displaying desired property or satisfying choosen condition(s). * Graphing of all numeric elemental properties by period, group or for all known elements. * Label groups using the European, USA or IUPAC standard. * Supports Cut & Paste for transfer of results to other applications such as spreadsheet or wordprocessor. * Full on-line help Both programns are from: Digital Chemistry Company, PO Box 332M, Manunda, Cairns 4870 Australia. Fax: +61 70 322 756 Email: digichem@internetnorth.com.au From kanzaki@mxk.meshnet.or.jp Tue Feb 25 20:25:36 1997 Received: from meshsv81.tk.mesh.ad.jp for kanzaki@mxk.meshnet.or.jp by www.ccl.net (8.8.3/950822.1) id TAA28317; Tue, 25 Feb 1997 19:37:19 -0500 (EST) Received: from tw3181 (tkrz1DS11.stm.mesh.ad.jp [133.205.230.161]) by meshsv81.tk.mesh.ad.jp (8.8.4+2.7Wbeta4/3.5Wpl1-) with SMTP id JAA01687; Wed, 26 Feb 1997 09:37:15 +0900 (JST) Message-Id: <199702260037.JAA01687@meshsv81.tk.mesh.ad.jp> X-Sender: kanzaki@mxk.meshnet.or.jp (Unverified) X-Mailer: Windows Eudora Pro Version 2.2-Jr1 (32) Mime-Version: 1.0 Content-Type: text/plain; charset="ISO-2022-JP" Date: Wed, 26 Feb 1997 09:40:32 +0900 To: ccl From: =?ISO-2022-JP?B?IhskQj9AOmohITkvPCMbKEoiIA==?= Cc: kanzaki@mxk.meshnet.or.jp Dear All, I am trying to estomate the tendencey to radical formation and stability of radical cation on aromatic ring (benzene or indole). Does anyone know how to caluculate? I should use semiempirical or ab initio method? I will summarize. Thank you in advance. Koji Kanzaki -------------------------------------------------------- KANZAKI KOJI( Yoshitomi Pharmaceutical Industries, LTD ) 7-25 Koyata 3-chome, Iruma-shi, Saitama, 358, JAPAN e-mail: kanzaki@mxk.meshnet.or.jp Fax: +81-429-63-3121 Phone: +81-429-64-1906 From kanzaki@mxk.meshnet.or.jp Tue Feb 25 20:25:42 1997 Received: from meshsv81.tk.mesh.ad.jp for kanzaki@mxk.meshnet.or.jp by www.ccl.net (8.8.3/950822.1) id TAA28316; Tue, 25 Feb 1997 19:37:19 -0500 (EST) Received: from tw3181 (tkrz1DS11.stm.mesh.ad.jp [133.205.230.161]) by meshsv81.tk.mesh.ad.jp (8.8.4+2.7Wbeta4/3.5Wpl1-) with SMTP id JAA01684 for ; Wed, 26 Feb 1997 09:37:13 +0900 (JST) Message-Id: <199702260037.JAA01684@meshsv81.tk.mesh.ad.jp> X-Sender: kanzaki@mxk.meshnet.or.jp (Unverified) X-Mailer: Windows Eudora Pro Version 2.2-Jr1 (32) Mime-Version: 1.0 Content-Type: text/plain; charset="ISO-2022-JP" Date: Wed, 26 Feb 1997 09:40:31 +0900 To: ccl From: =?ISO-2022-JP?B?IhskQj9AOmohITkvPCMbKEoiIA==?= Subject: radical on aromatic ring Dear All, I am trying to estomate the tendencey to radical formation and stability of radical cation on aromatic ring (benzene or indole). Does anyone know how to caluculate? I should use semiempirical or ab initio method? I will summarize. Thank you in advance. Koji Kanzaki -------------------------------------------------------- KANZAKI KOJI( Yoshitomi Pharmaceutical Industries, LTD ) 7-25 Koyata 3-chome, Iruma-shi, Saitama, 358, JAPAN e-mail: kanzaki@mxk.meshnet.or.jp Fax: +81-429-63-3121 Phone: +81-429-64-1906