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README.md
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The application is intended for demonstration purposes and may require adjustments for production use.
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This project is licensed under the terms of the MIT license.
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##
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ADMET-AI: For providing tools to predict ADMET properties.
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OpenAI and Hugging Face: For models and tools used in molecule generation.
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RDKit: For cheminformatics functionalities.
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***Cite other papers here as well***
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### The application is intended for demonstration purposes and may require adjustments for production use.
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## License
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This project is licensed under the terms of the MIT license.
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## Attributions and Acknowledgments
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### ChEMBL Database:
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This project utilizes data from the ChEMBL Database, licensed under the Creative Commons Attribution 4.0 International License (CC BY 4.0).
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Please cite:
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Zdrazil B, Felix E, Hunter F, et al. The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods. Nucleic Acids Research. 2024;52(D1)
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. doi:10.1093/nar/gkad1004
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### SAFE Encoding
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This project uses the SAFE Encoding framework, licensed under the Apache License 2.0.
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Please cite:
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Noutahi E, Gabellini C, Craig M, Lim JS, Tossou P. Gotta be SAFE: A New Framework for Molecular Design. arXiv preprint arXiv:2310.10773, 2023.
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ADMET-AI
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### This project utilizes the ADMET-AI platform for predicting ADMET properties. ADMET-AI is licensed under the MIT License.
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Please cite:
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Swanson K, Walther P, Leitz J, et al. ADMET-AI: A machine learning ADMET platform for evaluation of large-scale chemical libraries. bioRxiv. 2023. doi:10.1101/2023.12.28.573531
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RDKit
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### This project uses RDKit: Open-source cheminformatics software.
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Please cite:
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RDKit: Open-source cheminformatics. https://www.rdkit.org
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DOI for the version used: [Insert the specific DOI corresponding to your RDKit version from Zenodo]
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Original Model
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This project fine-tunes an original model using data from the ChEMBL Database.
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[Include any necessary details about the original model, its source, and licensing information.]
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