Datasets generated from the review paper, Data-Driven Elucidation of Flavor Chemistry, https://doi.org/10.1021/acs.jafc.3c00909
We collected 65,417 data records, containing the molecule names, CAS registry numbers, SMILES, and flavor descriptions, from publicly available databases. After removing redundancy and molecules with amphibolous descriptions (e.g., sweet-like and non-sweet), we finally collected 8,982 molecules with known taste and 5,046 with known aroma.
To facilitate further reuse, data is provided in five formats, including JSON, SDF, CSV, TXT, and Excel.
Dachuan Zhang, dachuan.zhang@ifu.baug.ethz.ch or Xingran Kou, kouxr@sit.edu.cn