From chemistry-request@server.ccl.net Sun May 23 12:03:28 1999 Received: from PHYNDI.FKE.BME.HU (phyndi.fke.bme.hu [152.66.105.33]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA29303 for ; Sun, 23 May 1999 12:03:28 -0400 Received: from localhost (volfi@localhost) by PHYNDI.FKE.BME.HU (8.9.1/8.9.1) with ESMTP id RAA15070 for ; Sun, 23 May 1999 17:59:46 +0200 (EDT) Date: Sun, 23 May 1999 17:59:45 +0200 From: Volford Andras To: chemistry@server.ccl.net Subject: request 2D sdf database Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, Could anybody give me a hint where can I find an sdf database which contains 2D data and have more than 30'000 molecule in it. I now the NCI database but as far as I know it has 3D data. Thank You Volford Andras volfi@phyndi.fke.bme.hu or volford@phy.bme.hu From chemistry-request@server.ccl.net Sun May 23 16:35:27 1999 Received: from mgw1.merck.com (taz.merck.com [155.91.6.20]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id QAA31285 for ; Sun, 23 May 1999 16:34:52 -0400 Message-Id: <199905232034.QAA31285@server.ccl.net> Date: Sun, 23 May 1999 16:26:57 -0400 From: "Halgren, Thomas" Subject: New contact information for the MMFF-related postings To: "'Computational Chemistry List'" Cc: "'Labanowski, Jan'" , "Kearsley, Simon" , "'Joe Leonard'" , "'phil@wavefun.com'" MIME-version: 1.0 Content-type: text/plain Content-transfer-encoding: 7BIT Dear CCL-ers, As of June 1 I am moving to Schrodinger, Inc. as Chief Technical Officer. It's an opportunity that I think will be intellectually and scientifically challenging, and is something I am very much looking forward to. I'll be doing lots of neat stuff -- hopefully, enough of it, and with enough efficiency, given that Schrodinger is still a start-up company. Because of this move, Simon Kearsley of Merck will take over as contact person for the MMFF94 and MMFF94s suites that Jan Labanowski has posted for us on the CCL archives. I will remain as contact person for the ff_evaluation_suite, but with a new address and phone numbers, i.e., Schrodinger, Inc. 1 Exchange Place, Suite 604 Jersey City, NJ 07302 201-433-2014 201-433-2065 (fax) My new E-mail address is: halgren@schrodinger.com. I have just sent Jan revised index.html pages for these three suites that contain either Simon's contact information or my new contact information; hopefully, he will post these new index pages in due course (all are labeled "Revised June 1999"). For the MMFF94 suite, I have also included a small amount of auxiliary data in a so-named new section. That's because one of the independent implementers of MMFF94 wasn't sure he and I were using the same values for covalent atomic radii, which I referenced but did not list explicitly in the MMFF papers; at his request, I have also explicitly specified the electronegativities I am using. - Tom Halgren From chemistry-request@server.ccl.net Sun May 23 17:37:59 1999 Received: from out4.ibm.net (out4.ibm.net [165.87.194.239]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA31749 for ; Sun, 23 May 1999 17:37:51 -0400 From: jmmckel@ibm.net Received: from puccini (slip166-72-87-55.ny.us.ibm.net [166.72.87.55]) by out4.ibm.net (8.8.5/8.6.9) with SMTP id VAA34146; Sun, 23 May 1999 21:31:56 GMT Message-ID: <37482DC8.CDC@ibm.net> Date: Sun, 23 May 1999 17:33:12 +0100 Reply-To: jmmckel@ibm.net X-Mailer: Mozilla 3.04 (WinNT; I) MIME-Version: 1.0 To: "Halgren, Thomas" CC: "'Computational Chemistry List'" , "'Labanowski, Jan'" , "Kearsley, Simon" , "'Joe Leonard'" , "'phil@wavefun.com'" Subject: Re: CCL:New contact information for the MMFF-related postings References: <199905232034.QAA31285@server.ccl.net> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Halgren, Thomas wrote: > > Dear CCL-ers, > > As of June 1 I am moving to Schrodinger, Inc. as Chief Technical Officer. > It's an opportunity that I think will be intellectually and scientifically > challenging, and is something I am very much looking forward to. I'll be > doing lots of neat stuff -- hopefully, enough of it, and with enough > efficiency, given that Schrodinger is still a start-up company. > > Because of this move, Simon Kearsley of Merck will take over as contact > person for the MMFF94 and MMFF94s suites that Jan Labanowski has posted for > us on the CCL archives. I will remain as contact person for the > ff_evaluation_suite, but with a new address and phone numbers, i.e., > > Schrodinger, Inc. > 1 Exchange Place, Suite 604 > Jersey City, NJ 07302 > > 201-433-2014 > 201-433-2065 (fax) > > My new E-mail address is: halgren@schrodinger.com. > > I have just sent Jan revised index.html pages for these three suites that > contain either Simon's contact information or my new contact information; > hopefully, he will post these new index pages in due course (all are labeled > "Revised June 1999"). > > For the MMFF94 suite, I have also included a small amount of auxiliary data > in a so-named new section. That's because one of the independent > implementers of MMFF94 wasn't sure he and I were using the same values for > covalent atomic radii, which I referenced but did not list explicitly in the > MMFF papers; at his request, I have also explicitly specified the > electronegativities I am using. > > - Tom Halgren > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net Tom, Congrats! They are a great bunch of people. While at Kodak I quit using G94 in favor of PSGVB. I also did a lot of alpha and beta testing for them. Regards, John McKelvey McKelvey Computational Chemistry JMMcKel@IBM.Net