From chemistry-request@ccl.net Thu Sep 9 16:56:06 2004 Received: from mx5.net.nih.gov (mailfwd.nih.gov [165.112.130.36]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i89Lu5Ix000651 for ; Thu, 9 Sep 2004 16:56:05 -0500 Received: from mx5.net.nih.gov (localhost [127.0.0.1]) by mx5.net.nih.gov (8.12.10/8.12.8p1) with ESMTP id i89M5mqD001153 for ; Thu, 9 Sep 2004 18:05:48 -0400 Received: from AVAS.ncifcrf.gov ([129.43.27.170]) by mx5.net.nih.gov (8.12.10/8.12.8p1) with ESMTP id i89M5m6Z001139; Thu, 9 Sep 2004 18:05:48 -0400 Received: from unknown(129.43.27.170) by AVAS.ncifcrf.gov via csmap id 37788162_02ad_11d9_93c3_0002b3c7efe4_31610; Thu, 09 Sep 2004 18:11:36 -0400 (EDT) Date: Thu, 9 Sep 2004 18:09:19 -0400 (Eastern Daylight Time) From: "M. Nicklaus" To: CHEMISTRY~at~ccl.net cc: mn1~at~helix.nih.gov Subject: CCL: Announcement: New web service for chemical databases - beta testers sought Message-ID: X-X-Sender: mn1~at~helix.nih.gov MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=3.0 required=7.5 tests=NO_RDNS2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net We are about to go online with a beta version of our new web service that makes publicly available several databases from both U.S. Government sources and commercial sample suppliers. Both bulk files and web-based search interfaces similar to the one of the current Enhanced NCI Database Browser (http://cactus.nci.nih.gov/ncidb2/) are, or will soon be made, available. We are looking for people who are interested in being beta testers. We have currently about 20 different databases, ranging from very small data sets (<10 compounds) to databases with >400,000 compounds. The current total is about 1.8 million compounds, with about 650,000 coming > from public U.S. Government databases, and 1,150,000 from screening sample catalogs from suppliers who agreed to let us re-post their databases. We gratefully acknowledge their contributions to our new site. We are also introducing a new set of identifiers, included for each of the compounds in the above data sets. They are based on CACTVS hash codes, and were developed in close collaboration with Wolf-Dietrich Ihlenfeldt, the author of CACTVS. One of these identifiers is a hash code that is tautomer-invariant but sensitive to most everything else that distinguishes compounds, such as stereochemistry, isotopes, counter ions etc. We think that this *calculable* identifier (dubbed the "FICuS" ID by us) comes closest to distinguishing between chemicals, i.e. the "stuff in the bottle," the way a chemist would do it. We have found this identifier a powerful tool in our analyses for very rapidly identifying if a chemical is already in one's collection, for determining the intra-database duplication rate and inter-database overlap, for merging databases etc. A special index file format allows one to perform these operations with just simple Unix pipes. Examples of such pipes, tools to calculate these identifiers, and index file versions of the databases posted are being made available. Other new identifiers, such as the IUPAC/NIST INChI, are also included for all compounds on this site. Cross-indexing with other web sites offering large collections of public structures, such as NCBI's PubChem project and the ZINC collection provided by the Shoichet Laboratory at UCSF is planned as soon as it becomes technically feasible. If you are interested in beta-testing the site while it is still evolving, please send me e-mail and I will send you the URL. Please be prepared for problems ranging from minor annoyances to complete uselessness for your particular purpose, as well as with the data themselves possibly still changing. Any feedback will be highly welcome. Marc ------------------------------------------------------------------------ Marc C. Nicklaus, Ph.D. NIH/NCI at Frederick E-mail: mn1~at~helix.nih.gov Bldg 376, Rm 207 Phone: (301) 846-5903 376 Boyles Street Fax: (301) 846-6033 FREDERICK, MD 21702 USA Head, Computer-Aided Drug Design (CADD) Group Laboratory of Medicinal Chemistry, Center for Cancer Research, National Cancer Institute at Frederick, National Institutes of Health http://rex.nci.nih.gov/RESEARCH/basic/medchem/mcnbio.htm ------------------------------------------------------------------------ From chemistry-request@ccl.net Thu Sep 9 14:17:14 2004 Received: from chemdept.chem.ou.edu (chemdept.chem.ou.edu [129.15.12.110]) by server.ccl.net (8.12.8/8.12.8) with SMTP id i89JHDIx013839; Thu, 9 Sep 2004 14:17:13 -0500 Received: from [129.15.13.192] (HELO photo) by chemdept.chem.ou.edu (Stalker SMTP Server 1.8b8) with ESMTP id S.0001189019; Thu, 09 Sep 2004 14:42:12 -0500 From: "Asif Rahaman" To: "'Computational Chemistry List'" Cc: Subject: searching for vapor pressure of pure liquid and its molar volume at 298K Date: Thu, 9 Sep 2004 14:26:58 -0500 Message-ID: <000001c496a2$f9772560$c00d0f81@photo> MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook, Build 10.0.2627 Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1441 X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear CCL list members: Can anybody tell me where can I get the vapor pressures of pure liquids and its molar volumes at 298K? Thank you in advance, Asif