Quantum Chemistry Dataset with Ground- and Excited-state Properties of 450 Kilo Molecules
Author:
Funder
National Natural Science Foundation of China
Publisher
Springer Science and Business Media LLC
Link
https://www.nature.com/articles/s41597-024-03788-x.pdf
Reference57 articles.
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4. Fink, T. & Reymond, J.-L. Virtual exploration of the chemical universe up to 11 atoms of C, N, O, F: Assembly of 26.4 million structures (110.9 million stereoisomers) and analysis for new ring systems, stereochemistry, physicochemical properties, compound classes, and drug discovery. Journal of Chemical Information and Modeling 47, 342–353 (2007).
5. Ruddigkeit, L., Van Deursen, R., Blum, L. C. & Reymond, J.-L. Enumeration of 166 billion organic small molecules in the chemical universe database GDB-17. Journal of Chemical Information and Modeling 52, 2864–2875 (2012).
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