peter murray-rust wrote: >> Warren Here from Wavefunction has been calculating Spektra for all >> NMRShiftDB structures using Spartan on Hartree-Fock level. We have a CD >> with all of them (Stefan, is that right) but we never got all the >> information on the format, I think. > > Is this data open?
Yes - we wanted to upload it to NMRShiftDB but never found the time to do. Will need to check where we have the data and try again. >> The protocol will be a bit more fragile, though, I guess. > > This is probably too extended for Nick's timescale Understandable - and the thing can easily be extended later. Cheers, Chris -- PD Dr. Christoph Steinbeck Lecturer in Chemoinformatics Univ. Tuebingen, WSI-RA, Sand 1, D-72076 Tuebingen, Germany Phone: (+49/0) 7071-29-78978 Fax: (+49/0) 7071-29-5091 What is man but that lofty spirit - that sense of enterprise. ... Kirk, "I, Mudd," stardate 4513.3.. ------------------------------------------------------------------------- This SF.net email is sponsored by: Microsoft Defy all challenges. Microsoft(R) Visual Studio 2005. http://clk.atdmt.com/MRT/go/vse0120000070mrt/direct/01/ _______________________________________________ Blueobelisk-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
