├── .gitattributes ├── .gitignore ├── CHANGELOG.md ├── LICENSE ├── README.md ├── docs ├── .buildinfo ├── .nojekyll ├── doctrees │ ├── aligner.doctree │ ├── environment.pickle │ ├── index.doctree │ ├── model.doctree │ ├── modules.doctree │ ├── setup.doctree │ └── util.doctree ├── html │ ├── .buildinfo │ ├── _modules │ │ ├── index.html │ │ └── surfaceid │ │ │ └── surfaceid │ │ │ ├── model │ │ │ └── model.html │ │ │ └── util │ │ │ ├── Config.html │ │ │ ├── mol.html │ │ │ └── utils.html │ ├── _sources │ │ ├── aligner.rst.txt │ │ ├── index.rst.txt │ │ ├── model.rst.txt │ │ ├── modules.rst.txt │ │ ├── setup.rst.txt │ │ └── util.rst.txt │ ├── _static │ │ ├── _sphinx_javascript_frameworks_compat.js │ │ ├── basic.css │ │ ├── css │ │ │ ├── badge_only.css │ │ │ ├── fonts │ │ │ │ ├── Roboto-Slab-Bold.woff │ │ │ │ ├── Roboto-Slab-Bold.woff2 │ │ │ │ ├── Roboto-Slab-Regular.woff │ │ │ │ ├── Roboto-Slab-Regular.woff2 │ │ │ │ ├── fontawesome-webfont.eot │ │ │ │ ├── fontawesome-webfont.svg │ │ │ │ ├── fontawesome-webfont.ttf │ │ │ │ ├── fontawesome-webfont.woff │ │ │ │ ├── fontawesome-webfont.woff2 │ │ │ │ ├── lato-bold-italic.woff │ │ │ │ ├── lato-bold-italic.woff2 │ │ │ │ ├── lato-bold.woff │ │ │ │ ├── lato-bold.woff2 │ │ │ │ ├── lato-normal-italic.woff │ │ │ │ ├── lato-normal-italic.woff2 │ │ │ │ ├── lato-normal.woff │ │ │ │ └── lato-normal.woff2 │ │ │ └── theme.css │ │ ├── doctools.js │ │ ├── documentation_options.js │ │ ├── file.png │ │ ├── jquery-3.6.0.js │ │ ├── jquery.js │ │ ├── js │ │ │ ├── badge_only.js │ │ │ ├── html5shiv-printshiv.min.js │ │ │ ├── html5shiv.min.js │ │ │ └── theme.js │ │ ├── language_data.js │ │ ├── minus.png │ │ ├── plus.png │ │ ├── pygments.css │ │ ├── searchtools.js │ │ ├── sphinx_highlight.js │ │ ├── underscore-1.13.1.js │ │ └── underscore.js │ ├── aligner.html │ ├── genindex.html │ ├── index.html │ ├── model.html │ ├── modules.html │ ├── objects.inv │ ├── py-modindex.html │ ├── search.html │ ├── searchindex.js │ ├── setup.html │ └── util.html ├── index.html └── toc.png ├── main.py ├── models ├── model.py └── model_final_002.pth ├── requirements.txt ├── src ├── README.rst ├── __init__.py ├── masif2npz.py ├── model │ ├── aligner.py │ └── model.py ├── poetry.lock ├── pymol_plugin │ ├── __init__.py │ └── surface_id_plugin.py ├── pyproject.toml └── util │ ├── Config.py │ ├── __init__.py │ ├── mol.py │ └── utils.py └── test ├── config.yml └── input.csv /.gitattributes: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Sanofi-Public/LMR-SurfaceID/HEAD/.gitattributes -------------------------------------------------------------------------------- /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Sanofi-Public/LMR-SurfaceID/HEAD/.gitignore -------------------------------------------------------------------------------- /CHANGELOG.md: 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