RxnSim: Functions to Compute 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.

Version: 1.0.1
Depends: R (≥ 2.5.0)
Imports: rJava, fingerprint, data.table, rcdk (≥ 3.3.2)
Published: 2015-04-08
Author: Varun Giri [aut, cre]
Maintainer: Varun Giri <varungiri at gmail.com>
License: GPL-2 | GPL-3 [expanded from: GPL]
NeedsCompilation: no
Materials: NEWS ChangeLog
CRAN checks: RxnSim results


Reference manual: RxnSim.pdf
Package source: RxnSim_1.0.1.tar.gz
Windows binaries: r-devel: RxnSim_1.0.1.zip, r-release: RxnSim_1.0.1.zip, r-oldrel: RxnSim_1.0.1.zip
OS X Snow Leopard binaries: r-release: RxnSim_1.0.1.tgz, r-oldrel: RxnSim_1.0.1.tgz
OS X Mavericks binaries: r-release: RxnSim_1.0.1.tgz
Old sources: RxnSim archive