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**Benchmarking and testing datasets**: - `test-set100.tar.gz` - testing dataset of 100 compounds in MOL2 format. - `CHEMBL175476.tar.gz` - input and output from *e*MolFrag for a single compound, [CHEMBL175476][1]. [1]: https://pubchem.ncbi.nlm.nih.gov/substance/15318868

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