├── .github └── workflows │ ├── pypi_publish.yml │ └── pypi_test_publish.yml ├── .gitignore ├── LICENCE.md ├── MANIFEST.in ├── README.md ├── data ├── mordred_fp_descripts.csv └── stereopolymer_input_nopush.csv ├── environment.yml ├── examples ├── 1_generate_polymer_structures.ipynb ├── 2_generate_and_train_models.ipynb ├── 3_evaluate_model_performance_and_DoV.ipynb ├── example_determine_domain-of-validity.ipynb ├── example_hierarchical_fingerprints.ipynb ├── example_predict_with_trained_models.ipynb ├── fingerprints.py └── model_utils.py ├── images └── polyID-logo_color-full.svg ├── polyid ├── __init__.py ├── _version.py ├── domain_of_validity.py ├── models │ ├── __init__.py │ ├── base_models.py │ ├── callbacks.py │ └── tacticity_models.py ├── parameters.py ├── polyid.py └── preprocessors │ ├── __init__.py │ ├── features.py │ └── preprocessors.py ├── setup.cfg ├── setup.py ├── tests ├── __init__.py ├── test_data │ ├── multimodel │ │ └── polymer_input.csv │ ├── preprocessors │ │ └── 220311_stereo_polymers_DP21_R1.csv │ ├── singlemodel │ │ ├── df_train.csv │ │ └── df_validate.csv │ └── test_load_kfold_data.csv ├── test_multimodel.py ├── test_preprocessor.py └── test_singlemodel.py ├── tox.ini └── versioneer.py /.github/workflows/pypi_publish.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NREL/polyID/HEAD/.github/workflows/pypi_publish.yml -------------------------------------------------------------------------------- /.github/workflows/pypi_test_publish.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NREL/polyID/HEAD/.github/workflows/pypi_test_publish.yml -------------------------------------------------------------------------------- /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/NREL/polyID/HEAD/.gitignore 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