rcdk

Interface to the 'CDK' Libraries

Allows the user to access functionality in the 'CDK', a Java framework for cheminformatics. This allows the user to load molecules, evaluate fingerprints, calculate molecular descriptors and so on. In addition, the 'CDK' API allows the user to view structures in 2D.

Reference manual

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install.packages("rcdk")

3.8.2 by Zachary Charlop-Powers, a year ago

https://github.com/CDK-R/cdkr

Report a bug at https://github.com/CDK-R/cdkr/issues

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

Authors: Rajarshi Guha [aut, cph] (ORCID: , Zachary Charlop-Powers [cre] (ORCID: , Emma Schymanski [ctb] , Egon Willighagen [ctb]

Documentation:   PDF Manual  

LGPL license

Imports fingerprint, rJava, methods, png, iterators, itertools

Depends on rcdklibs

Suggests xtable, RUnit, knitr, rmarkdown, devtools

System requirements: Java (>= 8)

Imported by FastRet, InterpretMSSpectrum, RxnSim, admetshiny, fioRa, pubchem.bio, rQSAR.

Depended on by LipinskiFilters.

Suggested by REFT, webchem.

See at CRAN

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