├── .gitignore ├── LICENSE ├── README.md ├── doc ├── Makefile ├── README.md ├── conf.py └── index.rst ├── examples └── chembl_et-a_antagonists.zip ├── html └── mol_table │ ├── css │ ├── lit_style.css │ └── style.css │ └── index.html ├── make_doc.sh ├── rdkit_ipynb_tools ├── __init__.py ├── bokeh_tools.py ├── clustering.py ├── file_templ.py ├── hc_tools.py ├── html_templates.py ├── nb_tools.py ├── pandas_tools.py ├── pipeline.py ├── resources │ └── clustering │ │ ├── css │ │ ├── collapsible_list.css │ │ ├── index_style.css │ │ ├── lit_style.css │ │ └── style.css │ │ └── lib │ │ ├── btn_callbacks.js │ │ ├── folding.js │ │ └── jquery.min.js ├── sar.py └── tools.py └── tutorial ├── chembl_et-a_ant.sdf ├── chembl_et-a_antagonists.txt.gz ├── mol_grid.html ├── mol_table.html ├── pipeline.log ├── sim_map.html ├── tutorial_sar.ipynb └── tutorial_tools.ipynb /.gitignore: -------------------------------------------------------------------------------- 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