From owner-chemistry@ccl.net Tue Nov 29 05:15:00 2005 From: "Szabolcs Csepregi scsepregi^^^chemaxon.com" To: CCL Subject: CCL: seek software about "rule 5" Message-Id: <-30100-051129051342-1125-FTT/jzTaM4V1Jhu/A8Neyw,server.ccl.net> X-Original-From: Szabolcs Csepregi Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 29 Nov 2005 11:12:59 +0100 MIME-Version: 1.0 Sent to CCL by: Szabolcs Csepregi [scsepregi**chemaxon.com] Hi Steven, Have a look at Evaluator from ChemAxon. A sample web application using Lipinski's Rule of Five filtering can be found at: http://www.chemaxon.com/jchem/examples/jsp1_x/index.jsp. Open the NCI database table and go to the query page. You will see some example filters there; you can modify them or write your own ones. That sample application uses the Java-based Evaluator software for calculating the Chemical Terms expressions on the fly, but Evaluator can also be used with files from command line, and you can build it in your own application using the API. Evaluator doc: http://www.chemaxon.com/jchem/doc/user/Evaluator.html (ChemAxon offers FREE academic licenses) Gyorgy Gyorgy Pirok CTO ChemAxon Ltd. 1037 Budapest Maramaros koz 3/A Tel: +36 (1) 453-2661 Fax: +36 (1) 453-2659 -- Szabolcs Csepregi, PhD Cheminformatics Scientist, ChemAxon Ltd. http://www.chemaxon.com Skype: szabolcs.csepregi Tel: +36 1 3878564 Cell: +36 20 4219863 Fax: +36 1 4532659