├── LICENSE ├── README.md ├── __init__.py ├── azure-pipelines.yml ├── conftest.py ├── data ├── .DS_Store ├── fragqueries.q.txt ├── test_data │ └── first_200.props.sdf ├── zinc.frags.500.q.smi └── zinc.leads.500.q.smi ├── docs ├── notebooks │ ├── Creating and Writing to MongoDB.ipynb │ ├── Similarity Benchmarking.ipynb │ ├── Similarity and Substructure Search.ipynb │ ├── Substructure Benchmarking.ipynb │ └── Write and Registration Benchmarking.ipynb └── testing.md ├── env.yml ├── mongordkit ├── Database │ ├── __init__.py │ ├── create.py │ ├── registration.py │ ├── tests │ │ ├── __init__.py │ │ ├── test_create.py │ │ └── test_write.py │ ├── utils.py │ └── write.py ├── Search │ ├── __init__.py │ ├── similarity.py │ ├── substructure.py │ ├── tests │ │ ├── __init__.py │ │ ├── test_similarity.py │ │ ├── test_substructure.py │ │ └── utils.py │ └── utils.py └── __init__.py └── setup.py /LICENSE: -------------------------------------------------------------------------------- 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