├── .github └── workflows │ ├── publish.yml │ └── tests.yml ├── .gitignore ├── .readthedocs.yaml ├── CITATION.bib ├── LICENSE ├── MANIFEST.in ├── README.md ├── SampleData_Reference.md ├── chemplot ├── __init__.py ├── chemplot.py ├── data │ ├── C_1478_CLINTOX_2.csv │ ├── C_1513_BACE_2.csv │ ├── C_2039_BBBP_2.csv │ ├── C_41127_HIV_3.csv │ ├── R_1291_LOGS.csv │ ├── R_1513_BACE.csv │ ├── R_4200_LOGP.csv │ ├── R_642_SAMPL.csv │ └── R_9982_AQSOLDB.csv ├── descriptors.py ├── parameters.py ├── tests │ ├── __init__.py │ ├── cluster_test.py │ ├── conftest.py │ ├── fromsmiles_test.py │ ├── interactive_plot_test.py │ ├── pca_test.py │ ├── test_data │ │ ├── C_1484_CLINTOX_2_erroneous_smiles.csv │ │ └── C_2039_BBBP_2_erroneous_smiles.csv │ ├── tsne_test.py │ ├── umap_test.py │ ├── utils_test.py │ └── visualize_plot_test.py └── utils.py ├── docs ├── Makefile ├── _static │ └── fullscreen.css ├── api.rst ├── citation.rst ├── conf.py ├── index.rst ├── logo_chemplot.png ├── logo_chemplot_blue.png ├── make.bat ├── requirements.txt └── user_manual │ ├── BBBP.html │ ├── LOGP.html │ ├── add_features.rst │ ├── clustering.rst │ ├── development.rst │ ├── dimreduction.rst │ ├── getting_started.rst │ ├── images │ ├── bace_pca.png │ ├── bace_tsne.png │ ├── bace_umap.png │ ├── clusters_2.png │ ├── clusters_all.png │ ├── clusters_list.png │ ├── gs_pca.png │ ├── gs_tsne.png │ ├── gs_umap.png │ ├── tsne_hex.png │ ├── tsne_kde.png │ ├── tsne_struct_bace.png │ └── tsne_struct_bbbp.png │ ├── installation.rst │ ├── sample_datasets.rst │ ├── similarity.rst │ └── visualize_plots.rst ├── notebooks ├── Getting_Started_with_Chemplot.ipynb └── Getting_Started_with_Chemplot_v1_2_0.ipynb ├── performace_tests ├── performanceTest.py └── visualplotsTest.py └── pyproject.toml /.github/workflows/publish.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mcsorkun/ChemPlot/HEAD/.github/workflows/publish.yml 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