From lhailema at ecn.purdue.edu Tue Apr 1 13:47:44 2008 From: lhailema at ecn.purdue.edu (Leaelaf M Hailemariam) Date: Tue, 1 Apr 2008 16:47:44 -0400 (EDT) Subject: [Zinc-fans] Question about embedding the Java Molecular Editor in a Java applet Message-ID: Dear Zinc forum I have obtained the Java Molecular Editor jar from Dr Peter Ertl. I am interested in knowing how the editor panel was embedded in the query applet as in http://zinc.docking.org/choose.shtml. Is there an example code available to show me how it is done? regards Leaelaf From jji at cgl.ucsf.edu Thu Apr 3 11:23:41 2008 From: jji at cgl.ucsf.edu (John J. Irwin) Date: Thu, 03 Apr 2008 11:23:41 -0700 Subject: [Zinc-fans] Question about embedding the Java Molecular Editor in a Java applet In-Reply-To: References: Message-ID: <47F520AD.5010004@cgl.ucsf.edu> Hi Leaelaf The JME comes with three examples of how to embed the JME. Please tae a look at jme_ex1.html, for instance, and see whether that answers your questions. Good luck John UCSF ZINC Team Leaelaf M Hailemariam wrote: > Dear Zinc forum > > I have obtained the Java Molecular Editor jar from Dr Peter Ertl. I am > interested in knowing how the editor panel was embedded in the query > applet as in http://zinc.docking.org/choose.shtml. Is there an example > code available to show me how it is done? > > regards > Leaelaf > _______________________________________________ > Zinc-fans mailing list > Zinc-fans at docking.org > http://blur.compbio.ucsf.edu/mailman/listinfo/zinc-fans > From jji at cgl.ucsf.edu Mon Apr 14 11:57:00 2008 From: jji at cgl.ucsf.edu (John J. Irwin) Date: Mon, 14 Apr 2008 11:57:00 -0700 Subject: [Zinc-fans] how to sort compounds by zinc ID In-Reply-To: <791441.65312.qm@web15914.mail.cnb.yahoo.com> References: <791441.65312.qm@web15914.mail.cnb.yahoo.com> Message-ID: <4803A8FC.1090806@cgl.ucsf.edu> Hi Yolanda We do not support sorting the output from ZINC. I realize it would be easy to do, but it should also be easy for you to re-sort files locally in any arbitrary order. Good luck with docking John UCSF ZINC Team ?? ?? wrote: > Dear zinc-fans: > > Sorry for asking so naive questions. I have downloaded the specs > "usual" subset. And I found that compouds in the .mol2 files were > sorted at random. > I would like to know is there any method that can sort them by zinc ID > from low-to-high. Shall I have to program by myself ? Or is there any > existing method? The reason I want to do this is I think it will be > compared with the properties table for convenience. > Thank you for your patience. > Any answer would be appreciated ! > > Best regards, > > > Yolanda Guo > Northeast Normal University > > ------------------------------------------------------------------------ > Looking for last minute shopping deals? Find them fast with Yahoo! > Search. > > > ------------------------------------------------------------------------ > > _______________________________________________ > Zinc-fans mailing list > Zinc-fans at docking.org > http://blur.compbio.ucsf.edu/mailman/listinfo/zinc-fans > From rafi4dd at gmail.com Wed Apr 23 09:14:45 2008 From: rafi4dd at gmail.com (rafi A) Date: Wed, 23 Apr 2008 12:14:45 -0400 Subject: [Zinc-fans] total number of compounds in vendors subset -reg Message-ID: <2bdc62b30804230914p293f2bcmf1d1f6a8c8ce2c9e@mail.gmail.com> Hello, Where can we find the total number of compounds in a subset? For example I want to download the vendors/sigma Aldrich subset. In the table column, catalog information: Source entries; shows 295,562. Another column, ZINC information: Loaded; shows 115,595. So I expected the total number of molecules to be either 295,000 or 115,000. But when I downloaded the mid pH,( SMILES or mol2) it shows only 14,449 molecules. Did I misunderstood something. Or can you tell me where I can find the total number of molecules in a subset before downloading. Thanks in advance. Best regards, Rafi -------------- next part -------------- An HTML attachment was scrubbed... URL: http://blur.compbio.ucsf.edu/pipermail/zinc-fans/attachments/20080423/705fba18/attachment.html