├── .coveragerc ├── .github └── workflows │ └── ci.yml ├── .gitignore ├── .pre-commit-config.yaml ├── LICENSE.txt ├── README.rst ├── data_processing ├── chempapers_processing.py ├── combine_datasets.py ├── process_data.sh ├── remove_cycle_edges_by_dfs.py └── uspto_processing.py ├── models └── pretrain_graph_GGLGGL_ep242_best_valloss.ckpt ├── pyproject.toml ├── requirements.txt ├── src └── fsscore │ ├── __init__.py │ ├── data │ ├── __init__.py │ ├── dataloader.py │ ├── datamodule.py │ ├── featurizer.py │ ├── graph_dataset.py │ └── molgraph.py │ ├── finetuning.py │ ├── models │ ├── __init__.py │ ├── gnn.py │ ├── gnn_readouts.py │ ├── nn_utils.py │ └── ranknet.py │ ├── pair_molecules.py │ ├── score.py │ ├── test.py │ ├── train.py │ └── utils │ ├── __init__.py │ ├── clustering_mols.py │ ├── conversions.py │ ├── earlyreloading.py │ ├── earlystop_ft.py │ ├── logging_utils.py │ └── paths.py ├── streamlit_app ├── data │ ├── images │ │ └── liac_logo.png │ ├── scoring │ │ └── molecules_test2.csv │ └── unlabeled │ │ └── molecules_test.csv ├── run.py └── utils.py ├── tests ├── __init__.py ├── conftest.py ├── test_featurizer.py ├── test_gnn_readouts.py ├── test_import.py ├── test_ranknet.py └── test_score.py └── tox.ini /.coveragerc: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schwallergroup/fsscore/HEAD/.coveragerc -------------------------------------------------------------------------------- /.github/workflows/ci.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schwallergroup/fsscore/HEAD/.github/workflows/ci.yml -------------------------------------------------------------------------------- /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/schwallergroup/fsscore/HEAD/.gitignore -------------------------------------------------------------------------------- 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