From owner-chemistry@ccl.net Fri Dec 14 22:32:00 2007 From: "Joe Leonard jleonard42[a]gmail.com" To: CCL Subject: CCL: Summary re: conformational analysis tools Message-Id: <-35860-071214212118-20957-ISmGu4jlZYbxv+m8EApnPg*o*server.ccl.net> X-Original-From: Joe Leonard Content-Type: multipart/alternative; boundary=Apple-Mail-4-331035172 Date: Fri, 14 Dec 2007 20:19:27 -0500 Mime-Version: 1.0 (Apple Message framework v752.2) Sent to CCL by: Joe Leonard [jleonard42-.-gmail.com] --Apple-Mail-4-331035172 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed Folks, as you recall, I was interested in open-source conformational analysis codes as prototypes for pre- and post-processing in a GUI. There were a number of good suggestions, and I thought I'd summarize: The open-source alternatives were Tinker and Open Babel tools. The former is a nice package, but probably more complex that I'm interested in. The latter seems to have generator and minimizer routines that bear looking into. Several commercial packages were suggested: Vconf from Verachem, Omega from OpenEye and Marvin from ChemAxon. There are other commercial alternatives out there, but they're not what I need. I'm not sure where smi23d comes in, but I recall several postings about it over the last few months and will check up on it at some point. As always, any advice from the CCL readers is welcome! Joe Leonard jleonard42_._gmail.com P.S. I want to wish everybody the best for this holiday season, and may '08 be a good year for you! -- "That's a paradox. Could blow a hole in the space-time continuum the size of... Well, actually the exact size of Belgium. That's a bit undramatic, isn't it... Belgium?" --Apple-Mail-4-331035172 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=ISO-8859-1 Folks, as you recall, I was interested in open-source conformational = analysis codes as prototypes for pre- and post-processing in a GUI. = =A0There were a number of good suggestions, and I thought I'd = summarize:

The = open-source alternatives were Tinker and Open Babel tools. =A0The former = is a nice package, but probably more complex that I'm interested in. = =A0The latter seems to have generator and minimizer routines that bear = looking into.

Several commercial = packages were suggested: Vconf from Verachem, Omega from OpenEye and = Marvin from ChemAxon. =A0There are other commercial alternatives out = there, but they're not what I need.

I'm not sure where smi23d = comes in, but I recall several postings about it over the last few = months and will check up on it at some point. =A0As always, any advice = > from the CCL readers is welcome!

Joe Leonard
jleonard42_._gmail.com
P.S. I want to wish = everybody the best for this holiday season, and may '08 be a good year = for you!

=

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