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NPClassifier annotations for the PubChem CID-SMILES dump
NPClassifier predictions for the full PubChem CID-SMILES dump produced offline with recovered NPClassifier weights and a pinned legacy RDKit. This compact release contains row metadata, pathway vectors, superclass vectors, aggregate counts, and sparse class scores aligned to the emitted class ids
File Size17.1 GB
Data TypeDataset
Published2026
Licensemit-license
Total Views112
Total Downloads289
NPClassifier predictions for the full PubChem CID-SMILES dump produced offline with recovered NPClassifier weights and a pinned legacy RDKit. This compact release contains row metadata, pathway vectors, superclass vectors, aggregate counts, and sparse class scores aligned to the emitted class ids.
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Files are hosted on the source repository. Click download to access the full dataset.
Luca Cappelletti (2026). NPClassifier annotations for the PubChem CID-SMILES dump. https://doi.org/10.5281/zenodo.19701309