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rpubchem (version 1.5.10)

An Interface to the PubChem Collection

Description

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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Install

install.packages('rpubchem')

Monthly Downloads

80

Version

1.5.10

License

GPL (>= 2)

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Maintainer

Last Published

December 27th, 2016

Functions in rpubchem (1.5.10)

get.cid

Get PubChem Compound Information
get.assay.desc

Get An Assay Description
decodeCACTVS

Convert a Base64 encoded Pubchem 881-bit fingerprint to a fingerprint object
get.aid.by.cid

Get Assay ID Based on Compound Activity
find.assay.id

Search for Assay ID's
get.sid.list

Get PubChem Substance ID's Associated With A Compound and Vice Versa
get.assay.summary

Get a PubChem Bio-Assay Summary
get.cids.by.aid

Retreive CID's for the given bioassay
get.assay

Get a PubChem Bio-Assay
get.sids.by.aid

Retreive SID's for the given bioassay
get.sid

Get PubChem Substance Information
get.synonyms

Get PubChem Compound ID's and Synonyms