Datasets:
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README.md
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## References
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<a id="1">[1]</a>
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J. Chem. Inf. Model. 2016, 56, 10, 1936–1949
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https://www.nature.com/articles/nbt.1581
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<a id="2">[2]</a>
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Wu, Zhenqin, et al.
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"MoleculeNet: a benchmark for molecular machine learning."
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Chemical Science 9.2 (2018): 513-530
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https://pubs.rsc.org/en/content/articlelanding/2018/sc/c7sc02664a
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Huang, Kexin et al.
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"Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development."
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Proceedings of the Neural Information Processing Systems Track on Datasets and Benchmarks (Vol. 1), 2021
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## References
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<a id="1">[1]</a>
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Veith, Henrike, et al.
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"Comprehensive characterization of cytochrome P450 isozyme selectivity across chemical libraries"
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Nature Biotechnology 27.11 (2009): 1050-1055
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https://www.nature.com/articles/nbt.1581
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<a id="2">[2]</a>
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Huang, Kexin et al.
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"Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development."
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Proceedings of the Neural Information Processing Systems Track on Datasets and Benchmarks (Vol. 1), 2021
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