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A python package which enables CG residues in a working version of PyRosetta

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Coarse-Grained PyRosetta

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Description

A package that implements arbitrary CG models in Pyrosetta. Poses with CG atoms can be folded using the MC objects provided in this package, or using other Rosetta sampling objects.

Installation

To install a local version of this package, create a new conda environment using the environment.yml file included in the root directory of this package:

conda env create --name cg_pyrosetta --file environment.yml

Once installed, activate the conda environment with: conda activate cg_pyrosetta

Now we can install CG Pyrosetta into this new conda environment with:

pip install -e .

The -e flag is optional, however, it compiles the package in developer mode, which lets users make and use changes to the code without needing to reinstall the program.

Copyright

Copyright (c) 2019, University of Colorado Boulder

Acknowledgements

Project based on the Computational Molecular Science Python Cookiecutter version 1.0.

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A python package which enables CG residues in a working version of PyRosetta

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