CRAN
rpubchem 1.5.10
An Interface to the PubChem Collection
Released Dec 27, 2016 by Rajarshi Guha
Dependencies
fingerprint 3.5.6 iterators 1.0.9 itertools 0.1-3 XML 3.98-1.9 car 2.1-6 RJSONIO 1.3-0 data.table 1.10.4-3 stringr 1.2.0 RCurl base64enc 0.1-3
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.
Installation
Maven
This package can be included as a dependency from a Java or Scala project by including
the following your project's pom.xml
file.
Read more
about embedding Renjin in JVM-based projects.
<dependencies> <dependency> <groupId>org.renjin.cran</groupId> <artifactId>rpubchem</artifactId> <version>1.5.10-b13</version> </dependency> </dependencies> <repositories> <repository> <id>bedatadriven</id> <name>bedatadriven public repo</name> <url>https://nexus.bedatadriven.com/content/groups/public/</url> </repository> </repositories>
Renjin CLI
If you're using Renjin from the command line, you load this library by invoking:
library('org.renjin.cran:rpubchem')
Test Results
This package was last tested against Renjin 0.8.2561 on Dec 22, 2017.