Re: CCL:NMR structure determination software

On 6/9/05, Axel Mathieu <AMathieu..at..tranzyme.com> wrote:
 >
 >
 >
 > Greetings CCL'ers:
 >
 >
 >
 > I was wondering if any of you were willing to share your expert opinion on
 > the type of minimal and hopefully rather inexpensive software set-up needed
 > to solve NMR solution structures (including visualization). I'm currently
 > using MOE which I really like for all my modeling needs but it really has
 > too many bells and whistles for just the NMR structure determination that
 we
 > want to accomplish now.
 >
 >
 >
 > I do understand that there exist many algorithms to solve NMR structures
 > many of which are "free" to non-profit organizations - and I do
 not want to
 > embark on a discussion of how and which software is better. I simple want
 to
 > see if there is a  -8 at 8- simple -8 at 8-  cost-effective NMR structure
 determination set-up
 > for commercial organizations.
 >
 >
 >
 > If any of you offer such solutions, please do not hesitate to contact me as
 > I am interested.
 >
 > Again many thanks to the community for the immense help,
 >
 >
 >
 > APM
 Hi,
 There was a project called "Seneca"
 > From their web page:
 " SENECA is a program package for Computer Assisted Structure
 Elucidation (CASE). It attempts to find the constitution of an unknown
 molecule upon evidence from spectroscopic data, in particular from
 NMR"
 (see http://seneca.sourceforge.net/SENECA_Intro.html)
 SENECA is now part of the CDK (Chemistry Development Kit) which, AFAIK, is free:
 http://almost.cubic.uni-koeln.de/cdk/
 --
 ---------------------------------------------------------------------------------------------
 Gustavo Seabra                                    Postdoctoral Associate
 Quantum Theory Project                             University of Florida
 Registered Linux user number 381680
 Say NO! to software patents: http://www.nosoftwarepatents.com
 ---------------------------------------------------------------------------------------------
 If at first you don't succeed...
                               ...skydiving is not for you.