From chemistry-request:~at~:ccl.net Thu Jan 13 04:37:37 2005 Received: from mta2.sucs.soton.ac.uk (mta2.sucs.soton.ac.uk [152.78.128.141]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j0D9basE016557 for ; Thu, 13 Jan 2005 04:37:37 -0500 Received: from [152.78.196.193] (scarlet.chem.soton.ac.uk [152.78.196.193]) (authenticated bits=0) by mta2.sucs.soton.ac.uk (8.12.10/8.12.10) with ESMTP id j0D9b8ga008370 (version=TLSv1/SSLv3 cipher=RC4-MD5 bits=128 verify=NO) for ; Thu, 13 Jan 2005 09:37:08 GMT Message-ID: <41E6413F.1000106..at..soton.ac.uk> Date: Thu, 13 Jan 2005 09:37:03 +0000 From: Luca Fenu Reply-To: l.a.fenu..at..soton.ac.uk Organization: university of southampton User-Agent: Mozilla/5.0 (X11; U; Linux i686; en-US; rv:1.7) Gecko/20040616 MultiZilla/1.6.4.0b X-Accept-Language: it, en-us, en MIME-Version: 1.0 To: chemistry..at..ccl.net Subject: assigning protonation states X-Enigmail-Version: 0.84.2.0 X-Enigmail-Supports: pgp-inline, pgp-mime Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit X-ISS-MailScanner: Believed to be clean X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear CClers I'm looking for some program able to automatically (and reliably) assign protonation states at Phisiological pH to small organic molecules, preferably saved as mol2 files. As I can expect my boss ranting if he's to shed any money for it, any freeware alternative would be more than welcome. Any suggestion? many thanks luca -- Real programmers don't comment! It was hard to write, It should be hard to read!