rcdk

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Interface to the 'CDK' Libraries

Rajarshi Guha

Last update: 1 July 2023

Copyright license: GNU Library General Public License, version 2.0, GNU Lesser General Public License, version 2.1, GNU Lesser General Public License, version 3.0

Software version identifier: 3.7.0, 2.4, 2.5, 2.6.1, 2.7, 2.8.1, 2.8, 2.9.2, 2.9.3, 2.9.4, 2.9.6, 2.9.19, 2.9.20, 2.9.21, 2.9.23, 3.0.1, 3.0.3, 3.0.4, 3.0.5, 3.0, 3.1.1, 3.1.2, 3.1.3, 3.1.4, 3.1.7, 3.1.8.1, 3.1.9, 3.1.20.1, 3.1.21, 3.2.0.2, 3.2.3.2, 3.2.9.1, 3.3.0, 3.3.1, 3.3.2, 3.3.5, 3.3.6, 3.3.8, 3.4.3, 3.4.5, 3.4.7.1, 3.4.7.2, 3.4.7, 3.5.0, 3.6.0, 3.8.0, 3.8.1

Source code repository: https://github.com/cran/rcdk

Description

Allows the user to access functionality in the 'CDK', a Java framework for chemoinformatics. 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.

Related Items (5)

Generalized vec trick for fast learning of pairwise kernel models ⋮ Discussion on the paper by Professor Wu ⋮ Determining the best set of molecular descriptors for a Toxicity classification problem ⋮ MetChem ⋮ RxnSim

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