If you want to cite this work, we suggest you use the version consulted and the paper. Currently, the latest version of this database is version 0.0.21.
However, you can also cite the global version which includes all the datasets:
Pimentel, Carlos, Zheng, Mingchuan, Sainz-Díaz, C. Ignacio, & Cartwright, Julyan H. E. (2022). Chemical Gardens Database [Data set]. Zenodo. https://doi.org/10.5281/zenodo.6607124