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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

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: 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

Linking:

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These binaries (installable software) and packages are in development.
They may not be fully stable and should be used with caution. We make no claims about them.