rcdk

MaRDI QIDQ36071swMATHCRANFDO

Authors Rajarshi Guha

Last update 30 November 2025

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, PACKAGES.rds, 3.8.1, 3.8.2

Official website https://cran.r-project.org/web/packages/rcdk/index.html

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

Description

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.

Cited in

(19)

• RxnSim
• Discussion on the paper by Professor Wu
• TIMP
• Generalized vec trick for fast learning of pairwise kernel models
• InterpretMSSpectrum
• cmenet
• rpubchem
• RLScore
• Determining the best set of molecular descriptors for a Toxicity classification problem
• NanoBRIDGES
• Rcpi
• MOLS
• MetChem
• admetshiny
• fioRa
• pubchem.bio
• FastRet
• rQSAR
• LipinskiFilters

This page was built for software: rcdk