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
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

Documentation:

Reference manual: RxnSim.pdf

Downloads:

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: not available
macOS binaries: r-release (arm64): RxnSim_1.0.4.tgz, r-oldrel (arm64): not available, r-release (x86_64): RxnSim_1.0.4.tgz
Old sources: RxnSim archive

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