From chemistry-request@server.ccl.net Fri Apr 19 23:13:57 2002 Received: from gate-sl1.mdli.com ([208.200.221.2]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3K3DvA06119 for ; Fri, 19 Apr 2002 23:13:57 -0400 Received: (from smap@localhost) by gate-sl1.mdli.com (8.8.8/8.8.8) id UAA22498; Fri, 19 Apr 2002 20:13:50 -0700 (PDT) Received: from puffin.mdli.com(172.16.1.12) by gate-sl1 via smap (V2.1) id xma022496; Fri, 19 Apr 02 20:13:46 -0700 Received: from blackbird.mdli.com by puffin.mdli.com (980427.SGI.8.8.8/BCH1.0) id UAA01248; Fri, 19 Apr 2002 20:13:45 -0700 (PDT) Received: from mdli.com (localhost [127.0.0.1]) by blackbird.mdli.com (980427.SGI.8.8.8/980728.SGI.AUTOCF) via ESMTP id UAA58779; Fri, 19 Apr 2002 20:13:44 -0700 (PDT) Sender: jdurant@mdli.com Message-ID: <3CC0DCE8.21C36397@mdli.com> Date: Fri, 19 Apr 2002 20:13:44 -0700 From: Joseph Durant X-Mailer: Mozilla 4.7C-SGI [en] (X11; I; IRIX 6.5 IP32) X-Accept-Language: en MIME-Version: 1.0 To: Carsten Detering , CCL Subject: Re: CCL:charges and database, multimol2 file References: <009601c1e7fc$b4410760$74805f80@donald> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi Carsten, MDL's Cheshire scripting language is a possiblity. It ships with various SDfile scanning utilities, and a PEOE (sigma only) partial charge calculator based on Gasteiger's work is one of the example scripts. Implicit hydrogens are trivially obtainable except for transition metals where the valence evaluation becomes problematic. Joe > Carsten Detering wrote: > > Dear CClers, > > I wounder if there is any other way in assigning charges/hydrogens to > molecules in a multimol2 or SDF database file, except > from doing it with > SYBYL. > Any suggestions are gladly appreciated! > > Thanks in advance, > > Carsten > > -------------------------------------------------- > Carsten Detering,Ph.D > University of Washington > Department of Chemistry > Bagley Hall, Box 351700 > Seattle, WA 98195 > detering@u.washington.edu -- Joe Durant jdurant@mdli.com MDL Information Systems 14600 Catalina Street, San Leandro, CA 94577 voice: (510) 357-2222 x 1331 or (510) 895-1313 FAX: (510) 614-3616 -------------- "There are no stupid questions, but there are a lot of inquisitive idiots."