From owner-chemistry@ccl.net Thu May 16 06:51:00 2013 From: "Johannes Hachmann jh#%#chemistry.harvard.edu" To: CCL Subject: CCL: compound similarity comparison Message-Id: <-48697-130516064957-24700-qFAeJuu0oV0CroGtBJXKvQ++server.ccl.net> X-Original-From: "Johannes Hachmann" Content-Language: en-us Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="US-ASCII" Date: Thu, 16 May 2013 06:49:40 -0400 MIME-Version: 1.0 Sent to CCL by: "Johannes Hachmann" [jh+/-chemistry.harvard.edu] Hi Jinming, You are looking for fingerprinting and you can use openbabel for that: http://openbabel.org/wiki/Tutorial:Fingerprints Best wishes Johannes ----------------------------------------------- Dr. Johannes Hachmann Research Associate Harvard University Department of Chemistry and Chemical Biology 12 Oxford St, Rm M104A Cambridge, MA 02138 ----------------------------------------------- > -----Original Message----- > From: owner-chemistry+jh==chemistry.harvard.edu(~)ccl.net [mailto:owner- > chemistry+jh==chemistry.harvard.edu(~)ccl.net] On Behalf Of zhoujinming > zhou_jim#hotmail.com > Sent: Wednesday, 15 May, 2013 21:36 > To: Hachmann, Johannes > Subject: CCL: compound similarity comparison > > Dear CCLer > > Does some have the free script for compound similarity comparison using > SMILES format, the one using Java language should be better. Please give some > advice. > > Many Thanks. > > JinMING >