├── .gitignore ├── LICENSE ├── README.md ├── data ├── scaffold_memory.csv ├── scaffold_memory_groups.csv ├── scaffold_memory_run2.csv └── scaffold_memory_run3.csv ├── examples └── json │ ├── data_groups_prep_plot.json │ ├── data_prep_plot.json │ ├── simple_movie_test.json │ ├── simple_plot_test.json │ └── simple_scatter_interactive_mol_plot_test.json ├── img ├── contour_plot.png ├── example_molecule.png ├── hex_pic.png ├── hexagonal_contour_movie.gif ├── hexagonal_plot.png ├── histogram_plot.png ├── scatter_boxplot_plot.png ├── scatter_interactive_mol_plot.png ├── scatter_interactive_plot.png ├── scatter_static_plot.png ├── trisurf_interactive_plot.png └── trisurf_static_plot.png ├── main_test.py ├── notebooks ├── Learning_Demo_Chemcharts_Entry_Point.ipynb ├── Learning_Demo_Chemcharts_JSON_Movie.ipynb └── Learning_Demo_Chemcharts_JSON_Plot.ipynb ├── pyproject.toml ├── setup.py ├── src └── chemcharts │ ├── __init__.py │ ├── core │ ├── __init__.py │ ├── container │ │ ├── __init__.py │ │ ├── chemdata.py │ │ ├── embedding.py │ │ ├── fingerprint.py │ │ └── smiles.py │ ├── functions │ │ ├── __init__.py │ │ ├── binning.py │ │ ├── clustering.py │ │ ├── dimensional_reduction.py │ │ ├── filtering.py │ │ ├── io_functions.py │ │ └── tanimoto_similarity.py │ ├── plots │ │ ├── __init__.py │ │ ├── base_plot.py │ │ ├── contour_plot.py │ │ ├── hexag_plot.py │ │ ├── histogram_plot.py │ │ ├── scatter_boxplot_plot.py │ │ ├── scatter_interactive_mol_plot.py │ │ ├── scatter_interactive_plot.py │ │ ├── scatter_static_plot.py │ │ ├── trisurf_interactive_plot.py │ │ └── trisurf_static_plot.py │ └── utils │ │ ├── __init__.py │ │ ├── colour_functions.py │ │ ├── enums.py │ │ ├── files_paths.py │ │ ├── print_dataframe.py │ │ └── value_functions.py │ └── scripts │ ├── chemcharts_cli.py │ └── chemcharts_json.py └── tests ├── __init__.py ├── test_container ├── __init__.py ├── test_chemdata.py ├── test_embedding.py ├── test_fingerprint_container.py ├── test_fingerprint_generator.py └── test_smiles.py ├── test_data └── smiles.txt ├── test_functions ├── __init__.py ├── test_binning.py ├── test_clustering.py ├── test_dimensional_reduction.py ├── test_filtering.py └── test_tanimoto_similarity.py └── test_plots ├── __init__.py ├── test_base_plot.py ├── test_contour_plot.py ├── test_hexagonal_plot.py ├── test_histogram_plot.py ├── test_scatter_boxplot_plot.py ├── test_scatter_interactive.py ├── test_scatter_static_plot.py ├── test_trisurf_interactive_plot.py └── test_trisurf_static_plot.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/SMargreitter/ChemCharts/HEAD/.gitignore -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/SMargreitter/ChemCharts/HEAD/LICENSE -------------------------------------------------------------------------------- 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