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.


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Reference manual

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install.packages("rpubchem")

1.5.10 by Rajarshi Guha, 9 months ago


https://github.com/rajarshi/cdkr, https://pubchem.ncbi.nlm.nih.gov/


Browse source code at https://github.com/cran/rpubchem


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