These data are from Jan H. Jensen's lab at the University of Copenhagen. They published it as:
[!NOTE]Rasmussen, M.H., Strandgaard, M., Seumer, J. et al. SMILES all around: structure to SMILES conversion for transition metal complexes. J Cheminform 17, 63 (2025).
doi: 10.1186/s13321-025-01008-1.
PMID: 40296090; PMCID: PMC12039060.
The compounds are represented as non-standard SMILES strings that can be… See the full description on the dataset page:
https://huggingface.co/datasets/scbirlab/rasmussen-2025-csd.
