├── .DS_Store ├── .devcontainer.json ├── .gitattributes ├── .github ├── ISSUE_TEMPLATE │ └── upgrade.md └── workflows │ ├── check_cdns.yaml │ ├── check_config.yaml │ ├── ci.yaml │ ├── docker-nbdev.yaml │ ├── gh-page.yaml │ └── upgrade.yaml ├── .gitignore ├── Gemfile ├── Gemfile.lock ├── LICENSE ├── Makefile ├── README.md ├── _action_files ├── Dockerfile ├── __init__.py ├── action.yml ├── action_entrypoint.sh ├── check_js.sh ├── fast_template.py ├── fastpages-jekyll.Dockerfile ├── fastpages.tpl ├── hide.tpl ├── nb2post.py ├── parse_netlify.py ├── pr_comment.sh ├── settings.ini ├── word2post.py ├── word2post.sh └── word_front_matter.txt ├── _config.yml ├── _fastpages_docs ├── CONTRIBUTING.md ├── DEVELOPMENT.md ├── NOTEBOOK_FOOTNOTES.md ├── README_TEMPLATE.md ├── TROUBLESHOOTING.md ├── UPGRADE.md ├── _checkbox.png ├── _manual_setup.md ├── _paginate.png ├── _post_tags.png ├── _setup_pr_template.md ├── _show_image_true.png ├── _upgrade_pr.md ├── annotate.png ├── enable_actions.png ├── fastapges-setup.gif ├── highlight_dracula.png ├── highlight_original.png ├── upgrade_step1.png ├── upgrade_step2.png ├── upgrade_step3.png └── version.txt ├── _includes ├── alert.html ├── custom-head.html ├── favicons.html ├── google-analytics.html ├── head.html ├── image-r ├── image.html ├── important.html ├── info.html ├── note.html ├── notebook_binder_link.html ├── notebook_colab_link.html ├── notebook_github_link.html ├── post_list.html ├── post_list_image_card.html ├── reading_time.html ├── screenshot ├── tip.html ├── toc.html ├── twitter.html ├── utterances.html ├── video.html ├── warning.html └── youtube.html ├── _layouts ├── categories.html ├── home.html ├── notebook.html └── post.html ├── _notebooks ├── 2021-03-28-dask-cheminformatics.ipynb ├── 2021-06-03-interpretable.ipynb ├── 2021-07-05-replace-rgroups.ipynb ├── 2021-08-28-multiclass-classification.ipynb ├── README.md ├── data │ ├── AID_1645841_datatable.csv │ ├── N_test_lbl.sdf.gz │ ├── N_train_lbl.sdf.gz │ └── top500_R_replacements.xml ├── ghtop_images │ ├── sparknb.gif │ └── token.png ├── lib │ └── descriptor_gen.py └── my_icons │ └── fastai_logo.png ├── _pages ├── 404.html ├── about.md ├── search.html └── tags.html ├── _plugins ├── footnote-detail.rb └── footnote.rb ├── _posts ├── 2021-03-28-dask-cheminformatics.md ├── 2021-06-03-interpretable.md ├── 2021-07-05-replace-rgroups.md └── README.md ├── _sass └── minima │ ├── custom-styles.scss │ ├── custom-variables.scss │ ├── fastpages-dracula-highlight.scss │ └── fastpages-styles.scss ├── _word └── README.md ├── assets ├── badges │ ├── binder.svg │ ├── colab.svg │ └── github.svg └── js │ ├── search-data.json │ ├── search.js │ └── vendor │ └── lunr.min.js ├── docker-compose.yml ├── images ├── Practical_Cheminformatics.png ├── blog │ ├── Interpret_blog.png │ ├── analogs.png │ ├── dask_blog.png │ └── multiclass.png ├── chart-preview.png ├── copied_from_nb │ └── README.md ├── diagram.png ├── favicon.ico ├── logo.png └── wpw_cartoon_small.jpg ├── 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