A framework to code PyMOL plugins in Go using goChem.
Branch: master
Clone or download
Fetching latest commit…
Cannot retrieve the latest commit at this time.
Permalink
Type Name Latest commit message Commit time
Failed to load latest commit information.
goqm
gorama
goreduce
README
gochem.py

README

PyMOL plugins with goChem!

A framework to develop PyMOL plugins using Gochem library.
(https://www.github.com/rmera/gochem). A PyMOL plugin executes a 
Go/goChem program using JSON to communicates with it via stdin/stdout.

The plugins currently implemented by us are the following:

goQM: Given one or more selections and a method/program (see help in the plugin),
will run DFT or semiempirical geometry optimization or single-point calculation
on the selection/s given. It will cut selections (only sidechains or including 
backbone, as the user chooses) and saturate the cut bonds in a sensible way. 
the resulting Energy will be printed and the resulting geometry, if applicable,
will be loaded ini PyMOL

goRama: Given one or more PyMOL selections, it will produce Ramachandran plots.
If several selections are given, it will assign a different color to each, if not,
the colors will progress from red to violet following the aminoacidic sequence.


------------


There is no publication on goChem yet. If you use one of the plugins here,
or any program based on goChem before such a publication is available,
we ask you to support goChem by citing the library in your publication as:

Mera-Adasme, R., Savasci, G., Pesonen, J. "goChem: A library for computational 
chemistry". https://www.github.com/rmera/gochem

------------

Note: The developers of goChem and the Go plugins for PyMOL are not associated
with PyMOL in any way.