├── .gitignore ├── LICENSE.txt ├── README.md ├── docs ├── argparse_to_md.py ├── ipynb2markdown.py ├── mkdocs.yml ├── sources │ ├── changelog.md │ ├── cite.md │ ├── contact.md │ ├── extra.css │ ├── images │ │ ├── automated-pipeline-flowchart.jpg │ │ ├── automated-pipeline-flowchart.pdf │ │ ├── logo-transparent-bg.png │ │ ├── logo.png │ │ ├── obtaining-screenlamp-2.png │ │ ├── obtaining-screenlamp.png │ │ └── toolkit-tutorial │ │ │ └── dataset-overview.png │ ├── index.md │ ├── installation.md │ ├── license.md │ └── user_guide │ │ ├── doc-overview.md │ │ ├── images │ │ └── tools-tutorial-1 │ │ │ ├── 3kpzs-keto-sulfur.png │ │ │ ├── 5-mol2ids.png │ │ │ ├── atomtype-match-ex-1.png │ │ │ ├── atomtype-match-ex-2.png │ │ │ ├── charge-match-ex-1.png │ │ │ ├── fgroup-match-overlays-pymol.png │ │ │ ├── open-fgroup-match-overlays.png │ │ │ ├── pipe-step-1.jpg │ │ │ ├── pipe-step-2.jpg │ │ │ ├── pipe-step-3.jpg │ │ │ ├── pipe-step-4.jpg │ │ │ ├── pipe-step-5.jpg │ │ │ ├── pipe-step-6.jpg │ │ │ ├── pipe-step-7.jpg │ │ │ ├── pipe-step-8.jpg │ │ │ ├── pipeline-overview.jpg │ │ │ ├── pymol-overlay-ex-1.png │ │ │ ├── pymol-overlay-ex-2.png │ │ │ └── zincdata-spreadsheat.png │ │ ├── pipeline-tutorial-1.md │ │ ├── tools │ │ ├── tools-tutorial-1.ipynb │ │ ├── tools-tutorial-1.md │ │ └── tools.md ├── united │ ├── _LICENSE │ ├── __init__.py │ ├── base.html │ ├── content.html │ ├── css │ │ ├── base.css │ │ ├── bootstrap-custom.min.css │ │ ├── font-awesome-4.0.3.css │ │ └── highlight.css │ ├── fonts │ │ ├── fontawesome-webfont.eot │ │ ├── fontawesome-webfont.svg │ │ ├── fontawesome-webfont.ttf │ │ └── fontawesome-webfont.woff │ ├── img │ │ └── favicon.ico │ ├── js │ │ ├── base.js │ │ ├── bootstrap-3.0.3.min.js │ │ ├── highlight.pack.js │ │ └── jquery-1.10.2.min.js │ ├── main.html │ ├── nav-sub.html │ ├── nav.html │ └── toc.html └── update_docs.py ├── requirements.txt └── tools ├── count_mol2.py ├── datatable_to_id.py ├── enumerate_conformers.py ├── funcgroup_distance_to_id.py ├── funcgroup_matching.py ├── funcgroup_matching_selection.py ├── funcgroup_presence_to_id.py ├── generate_conformers_obabel.py ├── generate_conformers_omega.py ├── id_to_mol2.py ├── merge_id_files.py ├── mol2_to_id.py ├── overlay_molecules_rocs.py ├── overlay_molecules_shapeit.py ├── pipelines ├── experimental │ ├── pipeline-example-1-config_obabel.yaml │ └── pipeline-example-1_obabel.py ├── pipeline-example-1-config.yaml └── pipeline-example-1.py └── sort_rocs_mol2.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rasbt/screenlamp/HEAD/.gitignore -------------------------------------------------------------------------------- /LICENSE.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/rasbt/screenlamp/HEAD/LICENSE.txt -------------------------------------------------------------------------------- /README.md: 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