Description

PyRosetta is an interactive Python-based interface to the powerful Rosetta molecular modeling suite. It enables users to design their own custom molecular modeling algorithms using Rosetta sampling methods and energy functions.

How to Use

There are multiple versions of PyRosetta available. An easy way of selecting the version is to use modules. To see the modules available, type

module avail pyrosetta

To select a module, type

module load pyrosetta/[ver]

where [ver] is the version of choice. This will set many environment variables, including the correct version of Python.

Here is a somple interactive session. At the prompt, type ipython, then load the rosetta module:

$ ipython
Python 2.6.8 (unknown, Nov 27 2012, 10:01:38) 
Type "copyright", "credits" or "license" for more information.

IPython 0.13.1 -- An enhanced Interactive Python.
?         -> Introduction and overview of IPython's features.
%quickref -> Quick reference.
help      -> Python's own help system.
object?   -> Details about 'object', use 'object??' for extra details.

In [1]: from rosetta import *

In [2]: rosetta.init()
PYROSETTA_DATABASE environment variable was set to: /usr/local/PyRosetta.ScientificLinux-r52071.64Bit/minirosetta_database; using it....
PyRosetta 2.012 [Rosetta-3.4.r52071] retrieved from: https://svn.rosettacommons.org/source/trunk/rosetta/rosetta_source
(C) Copyright Rosetta Commons Member Institutions.
Created in JHU by Sergey Lyskov and PyRosetta Team.

core.init: Mini-Rosetta version 52071 from https://svn.rosettacommons.org/source/trunk/rosetta/rosetta_source
core.init: command: app -database /usr/local/PyRosetta.ScientificLinux-r52071.64Bit/minirosetta_database -ex1 -ex2aro 
core.init: 'RNG device' seed mode, using '/dev/urandom', seed=-1913108816 seed_offset=0 real_seed=-1913108816
core.init.random: RandomGenerator:init: Normal mode, seed=-1913108816 RG_type=mt19937

In [3]: 

Documentation

• PyRosetta Home