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!
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?"