A machine learning dataset for the ChEBI ontology (v248). This dataset includes 1,808 labels and 51,670 samples. Samples are molecules taken from the chebi.sdf.gz file.
Only molecules in the 3-STAR subset of ChEBI are used. Labels are classes which have at least 25 3-STAR subclasses with molecule annotations.
The dataset has been generated with the ChEB-AI Graph library (v1.1.0).
data/chebi_v248/
├── raw/
│ ├── chebi.obo # ChEBI ontology in… See the full description on the dataset page:
https://huggingface.co/datasets/chebai/ChEBI25-3STAR.
