From owner-chemistry@ccl.net Wed Apr 27 07:09:01 2011 From: "emrys thomas ddolgam#,#live.co.uk" To: CCL Subject: CCL: Tautomer test set of structures Message-Id: <-44466-110426182340-31729-OZ3EHXj18hGIJTMaSBsogQ]*[server.ccl.net> X-Original-From: "emrys thomas" Date: Tue, 26 Apr 2011 18:23:38 -0400 Sent to CCL by: "emrys thomas" [ddolgam%x%live.co.uk] Hi Don Check out the SAMPL2 solvation test set which contains several tautmer pairs(J.Comp.Aided Mol Des.24 317-333 2010 + accompanying papers. E.T. > "Donald Keidel dkeidel~!~emolecules.com" wrote: > > Sent to CCL by: "Donald Keidel" [dkeidel]~[emolecules.com] > Hi CCL, > > I am looking for a test set of tautomeric structures preferably in SMILES or SDF format (but any format is fine) that is a sample of simple tautomeric forms as well as more exotic examples. I would like to use this test set to test a tautomer detection algorithm I am developing. I have searched the web to find such a test set with no luck. > > Thank you. > > Don > > From owner-chemistry@ccl.net Wed Apr 27 10:26:01 2011 From: "Wagener, M. \(Markus\) markus.wagener^^^spcorp.com" To: CCL Subject: CCL: 9th International Conference on Chemical Structures Message-Id: <-44467-110427081259-29765-xOhILuT4mDVbU8zQKD0/gA%%server.ccl.net> X-Original-From: "Wagener, M. \(Markus\)" content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Wed, 27 Apr 2011 14:12:40 +0200 MIME-Version: 1.0 Sent to CCL by: "Wagener, M. \(Markus\)" [markus.wagener-x-spcorp.com] 9th International Conference on Chemical Structures NH Leeuwenhorst Conference Hotel, Noordwijkerhout, The Netherlands 5-9 June 2011 A little less than 40 days left until the 9th International Conference on Chemical Structures (ICCS) starts in Noordwijkerhout, The Netherlands. The conference will focus on the latest scientific and technological developments in cheminformatics and related areas in six plenary sessions: o Cheminformatics o Structure-Activity and Structure-Property Prediction o Structure-Based Drug Design and Virtual Screening o Analysis of Large Chemistry Spaces o Integrated Chemical Information o Dealing with Biological Complexity 34 scientific lectures and 80 posters in two poster sessions will present applications and case studies as well as method development and algorithmic work in these areas. The program will open with a presentation by Engelbert Zass, ETH Zürich who has been awarded the CSA Trust Mike Lynch Award on the occasion of the 9th ICCS. We invite you to have a look at the scientific program which is now available at the website www.int-conf-chem-structures.org. In addition to the scientific program there will be a commercial exhibition with 16 leading cheminformatics software suppliers. The participation of scientists from more than 20 countries will make this a truly international event with ample opportunities to networks and discuss science. Free workshops will be offered before and after the official conference program by BioSolveIT (www.biosolveit.de), The Chemical Computing Group (www.chemcomp.com), Tripos (www.tripos.com), and Accelrys (www.accelrys.com). On Wednesday afternoon there is a sailing cruise on the IJsselmeer on two traditional sailing boats. They will leave from the scenic Muiderslot castle, and then sail to the picturesque fishing village Volendam where the old village can be explored. A banquet dinner will be served on the boats on the way back. If you are planning to attend, we encourage you to register as soon as possible through the conference web site: www.int-conf-chem-structures.org. We are looking forward to meeting with you all in Noordwijkerhout. Keith T Taylor, ICCS Chair Markus Wagener, ICCS Chair This message and any attachments are solely for the intended recipient. If you are not the intended recipient, disclosure, copying, use or distribution of the information included in this message is prohibited --- Please immediately and permanently delete. Notice: This e-mail message, together with any attachments, contains information of Merck & Co., Inc. (One Merck Drive, Whitehouse Station, New Jersey, USA 08889), and/or its affiliates Direct contact information for affiliates is available at http://www.merck.com/contact/contacts.html) that may be confidential, proprietary copyrighted and/or legally privileged. It is intended solely for the use of the individual or entity named on this message. If you are not the intended recipient, and have received this message in error, please notify us immediately by reply e-mail and then delete it from your system. From owner-chemistry@ccl.net Wed Apr 27 20:54:00 2011 From: "Raphael Martinez raphaelmartinez1983%x%gmail.com" To: CCL Subject: CCL: Spin Ratio Singlet vs Triplet state on an alkene Message-Id: <-44468-110427205246-7036-HdX8MIWNneCoXK+O0thGxA * server.ccl.net> X-Original-From: "Raphael Martinez" Date: Wed, 27 Apr 2011 20:52:44 -0400 Sent to CCL by: "Raphael Martinez" [raphaelmartinez1983_._gmail.com] If I want to calculate the spin ratio (Triple/ Singlet state) of a certain Alkene, all I have to do is to calculate both energies (singlet and triplet) and then use the Boltzmann equation? if not, how can I do this? This could be a really non-smart question, but since I do not know the answer, and I cant find it in google, well I decide to ask the most helpful community I have ever known. Thanks a lot for the help Raphael