RxnSim: Functions to Compute Chemical and Chemical Reaction Similarity

Methods to compute chemical similarity between two or more reactions and molecules. Allows masking of chemical substructures for weighted similarity computations. Uses packages 'rCDK' and 'fingerprint' for cheminformatics functionality. Methods for reaction similarity and sub-structure masking are as described in: Giri et al. (2015) <doi:10.1093/bioinformatics/btv416>.

Version: 1.0.4
Depends: R (≥ 4.3.0)
Imports: methods, rJava, fingerprint, data.table, rcdk (≥ 3.8.1)
Published: 2023-07-19
DOI: 10.32614/CRAN.package.RxnSim
Author: Varun Giri [aut, cre]
Maintainer: Varun Giri <varungiri at gmail.com>
License: GPL-3
NeedsCompilation: no
Materials: README NEWS ChangeLog
CRAN checks: RxnSim results


Reference manual: RxnSim.pdf


Package source: RxnSim_1.0.4.tar.gz
Windows binaries: r-devel: RxnSim_1.0.4.zip, r-release: RxnSim_1.0.4.zip, r-oldrel: RxnSim_1.0.4.zip
macOS binaries: r-release (arm64): RxnSim_1.0.4.tgz, r-oldrel (arm64): RxnSim_1.0.4.tgz, r-release (x86_64): RxnSim_1.0.4.tgz, r-oldrel (x86_64): RxnSim_1.0.4.tgz
Old sources: RxnSim archive


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