├── .gitignore ├── LICENSE ├── README.md ├── RosettaDDGPrediction ├── RosettaScripts │ ├── Cartddg2020_relax.xml │ └── Flex_ddG.xml ├── __init__.py ├── aggregation.py ├── cleaning.py ├── config_aggregate │ └── aggregate.yaml ├── config_plot │ ├── contributions_barplot.yaml │ ├── dg_swarmplot.yaml │ ├── total_heatmap.yaml │ └── total_heatmap_saturation.yaml ├── config_run │ ├── cartddg2020_ref2015.yaml │ ├── cartddg2020_talaris2014.yaml │ ├── cartddg_ref2015.yaml │ ├── cartddg_talaris2014.yaml │ ├── cartesian2020_ref2015.yaml │ ├── cartesian2020_talaris2014.yaml │ ├── cartesian_ref2015.yaml │ ├── cartesian_talaris2014.yaml │ ├── flexddg_ref2015.yaml │ ├── flexddg_talaris2014.yaml │ ├── relax2020_ref2015.yaml │ ├── relax2020_talaris2014.yaml │ ├── relax_ref2015.yaml │ └── relax_talaris2014.yaml ├── config_settings │ ├── mpirun.yaml │ ├── nompi.yaml │ └── rosettampi.yaml ├── dask_patches.py ├── defaults.py ├── plotting.py ├── pythonsteps.py ├── rosetta_ddg_aggregate.py ├── rosetta_ddg_check_run.py ├── rosetta_ddg_plot.py ├── rosetta_ddg_run.py └── util.py ├── USER_GUIDE.pdf ├── get_poslist.py └── setup.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ELELAB/RosettaDDGPrediction/HEAD/.gitignore -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ELELAB/RosettaDDGPrediction/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ELELAB/RosettaDDGPrediction/HEAD/README.md -------------------------------------------------------------------------------- /RosettaDDGPrediction/RosettaScripts/Cartddg2020_relax.xml: 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