Dear all, I develop goChem, an open source library for computational chemistry written in the Go language. I have incorporated a couple of Python functions that allow easily writing PyMOL plugins with goChem, using JSON and pipes for data transfer.
As a proof of concept, I wrote two (also open source) plugins that I hope are useful. Both deal with proteins: 1) goQM: You pass it one or more selections, it will cut only the side chain, or the backbone depending on your choice (you can have only the sidechain for one selection and include the backbone for another). It will saturate the cut bonds in a sensible way, run a QM calculation of your choice and display the optimized structure back in PyMOL, and/or print the energy. (Requires MOPAC2012, ORCA 3.0 and/or TURBOMOLE. The first 2 are free for academic use). 2) goRama: Given one or more selections, it will generate a Ramachandran plot for it/them. If one selection is chosen, the color of each point in the graphic will change from red to violet with the number of the residue in the sequence. If several selections are chosen, each will be assigned a color. Links: The goChem library, the sources and binaries for the plugins for some architectures (Linux 32, Linux 64 and MacOS 64) can be found at gochem.org Just write me to de...@gochem.org, for instance, if you have suggestions for future plugins. Cheers! Raul ------------------------------------------------------------------------------ Shape the Mobile Experience: Free Subscription Software experts and developers: Be at the forefront of tech innovation. Intel(R) Software Adrenaline delivers strategic insight and game-changing conversations that shape the rapidly evolving mobile landscape. Sign up now. http://pubads.g.doubleclick.net/gampad/clk?id=63431311&iu=/4140/ostg.clktrk _______________________________________________ PyMOL-users mailing list (PyMOL-users@lists.sourceforge.net) Info Page: https://lists.sourceforge.net/lists/listinfo/pymol-users Archives: http://www.mail-archive.com/pymol-users@lists.sourceforge.net
