Package: RxnSim
Type: Package
Title: Functions to Compute Chemical and Chemical Reaction Similarity
Version: 1.0.4
Date: 2023-07-15
Authors@R: person("Varun", "Giri", role=c("aut", "cre"), email="varungiri@gmail.com")
Maintainer: Varun Giri <varungiri@gmail.com>
Description: 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>. 
License: GPL-3
Depends: R (>= 4.3.0)
Imports: methods, rJava, fingerprint, data.table, rcdk (>= 3.8.1)
Author: Varun Giri [aut, cre]
NeedsCompilation: no
Repository: CRAN
Packaged: 2023-07-19 15:49:15 UTC; varun
Date/Publication: 2023-07-19 22:40:05 UTC
Built: R 4.6.0; ; 2026-04-26 01:51:59 UTC; unix
