On Sat, Jan 7, 2017 at 2:56 PM, Geoffrey Hutchison <geoff.hutchi...@gmail.com> wrote: > As we continue to develop the workflow idea, one obvious help would be to > integrate CJSON into Open Babel. I'm willing to do some of the work, since > there's already other JSON formats (src/formats/json). > > I'm curious about multiple coordinate sets and/or conformers. Right now, > there don't seem to be examples with multiple coordinate sets, nor docs in > the CJSON repository. > > Do you have one? (There must be, since there's the animation tool.) > The animation tool work was mostly focused on existing trajectories in xyz format. I have some code on my machine back home that added support, but I never got around to fixing it up and merging it.
I am out of the country until Friday, and amazingly tired right now after flying through the night, but can see about getting something for you. It would be great to flesh this and a few other additions out, and get some working code - especially if that helps get more data via Open Babel. ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, SlashDot.org! http://sdm.link/slashdot _______________________________________________ Avogadro-devel mailing list Avogadro-devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-devel
