An Interface to the PubChem Collection

Access PubChem data (compounds, substance, assays) using R. Structural information is provided in the form of SMILES strings. It currently only provides access to a subset of the precalculated data stored by PubChem. Bio-assay data can be accessed to obtain descriptions as well as the actual data. It is also possible to search for assay ID's by keyword.


Reference manual

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1.5.10 by Rajarshi Guha, 2 years ago,

Browse source code at

Authors: Rajarshi Guha [aut, cre] , John Buonagurio [ctb]

Documentation:   PDF Manual  

Task views: Chemometrics and Computational Physics

GPL (>= 2) license

Imports XML, car, RCurl, RJSONIO, data.table, iterators, itertools, stringr, fingerprint, base64enc, methods

Suggests testthat

See at CRAN