This is the mutag dataset, a well known benchmark dataset for graph processing algorithms.
Debnath, A. K., Lopez de Compadre, R. L., Debnath, G., Shusterman, A. J., Hansch, C.: Structure-activity relationship of mutagenic aromatic and heteroaromatic nitro compounds. correlation with molecular orbital energies and hydrophobicity, Journal of Medicinal Chemistry, 34(2), 786-797 (1991) http://pubs.acs.org/doi/abs/10.1021/jm00106a046.
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