Additional file 2: of PubChem atom environments

PubChem Compound augmented atoms. This file contains all ‘augmented atoms’ generated from PubChem Compound for the purpose of comparison to the fragmentation studies of Adamson et al. performed on CASRS in 1971 [46]. Each line describes an augmented atom as SMARTS string and its respective incidence, tab-separated. File is sorted by descending incidence.