From owner-chemistry@ccl.net Sat May 3 09:49:00 2008 From: "Mohamed Abdulhameed mabdu3(~)email.uky.edu" To: CCL Subject: CCL: openeye binary format Message-Id: <-36882-080503094502-27015-EtCAPjz+f9WC7hfUeBdJ7w%x%server.ccl.net> X-Original-From: "Mohamed Abdulhameed" Date: Sat, 3 May 2008 09:44:57 -0400 Sent to CCL by: "Mohamed Abdulhameed" [mabdu3__email.uky.edu] hello, Can anyone give some idea or pointers to know more about openeye binary format (oeb). To combine two .mol2 files we can use 'cat' command. Can we use the same command to combine two molecules in oeb format? Thank you Diwan From owner-chemistry@ccl.net Sat May 3 12:03:00 2008 From: "Martin Kaupp kaupp . mail.uni-wuerzburg.de" To: CCL Subject: CCL: Intern. Conference "Electronic Processes in pi-Conjugated Molecules" Message-Id: <-36883-080503120152-13971-MKyxP/Z9eYs5OGorScZy1Q(-)server.ccl.net> X-Original-From: "Martin Kaupp" Date: Sat, 3 May 2008 12:01:48 -0400 Sent to CCL by: "Martin Kaupp" [kaupp,+,mail.uni-wuerzburg.de] Dear CCLers, Online registration for the international conference on "Electronic Processes in pi-Conjugated Molecules" on October 7-10 at Wuerzburg Residenz is now open at http://www.grk1221.de/. The conference deals with synthetic, physical, spectroscopic, theoretical, and applied aspects of pi-conjugated molecules, and of the important materials composed thereof. The conference will take place in beautiful Wuerzburg residence, part of UNESCO's world cultural heritage. It is organized within the framework of graduate college GRK1221 "Control of Electronic Properties of Aggregated pi-Conjugated Molecules" of German Science Foundation. The following invited speakers have confirmed their participation: Mireille Blanchard-Desce (Rennes, F), John Briggs (Freiburg, D), Jrme Cornil (Mons-Hainaut, B), Steve Forrest (U. Michigan, USA), Johan Hofkens, (Leuven, B), Ren Janssen (Eindhoven, NL), Jasper Knoester (Groningen, NL), Christel Marian (Dsseldorf, D), Franco Scandola (Ferarra, I), Gergory D. Scholes (Toronto, CAN), Laurens D.A. Siebbeles (Delft, NL), Villy Sundstrm (Lund, S). The conference fee is 100 Euro (50 Euro for PhD students). Please forward this information also to colleagues or coworkers that might be interested in participating. Participation will be limited to about 100-120 persons. Registration ends on June 30th. We are looking forward to an interesting conference that will allow the fruitful exchange between chemists and physicists, between experimentalists and theoreticians, and between synthetic chemists and spectroscopists in this important area between fundamental and applied science. Sincerely, Martin Kaupp (conference chair) ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Office of the Graduate College GRK1221: Uschi Rueppel Institut fuer Organische Chemie Universitaet Wuerzburg Am Hubland D-97074 Wuerzburg e-mail: grk1221(~)chemie.uni-wuerzburg.de Tel.: +49 931/888-5423 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Prof. Dr. Martin Kaupp Institut fuer Anorganische Chemie Universitaet Wuerzburg Am Hubland D-97074 Wuerzburg e-mail:kaupp(~)mail.uni-wuerzburg.de Tel.: +49 931/888-5281, Fax: +49 931/888-7135 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From owner-chemistry@ccl.net Sat May 3 12:38:01 2008 From: "Brunsteiner, Michael micb()uic.edu" To: CCL Subject: CCL: openeye binary format Message-Id: <-36884-080503120212-14033-zuFBt9uH3taLXj6n3FserA()server.ccl.net> X-Original-From: "Brunsteiner, Michael" Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Sat, 3 May 2008 10:02:01 -0500 (CDT) MIME-Version: 1.0 Sent to CCL by: "Brunsteiner, Michael" [micb(~)uic.edu] On Sat, May 3, 2008 08:44, Mohamed Abdulhameed mabdu3(~)email.uky.edu wrote: > > Sent to CCL by: "Mohamed Abdulhameed" [mabdu3__email.uky.edu] > hello, > > Can anyone give some idea or pointers to know more about openeye binary > format (oeb). > > To combine two .mol2 files we can use 'cat' command. Can we use the same > command to combine two molecules in oeb format? yes you can, at least normal molecules, including properties such as those found in an sdf file. When it comes to more complex things, like protein receptors, or files including surfaces, or the like, things might might be less straightforward. Sometimes (not always, i found) you can even cat two oeb.gz files. about the details of the format, they do not seem to be there in the openeye documentation, but if you want to do more fancy manipulations you can always use the OEChem library, which is abailable in C++, Python and Java http://www.eyesopen.com/docs/html/cplusprog/ > Thank you > > Diwan> > >