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
Config/pak/sysreqs: make default-jdk libpng-dev
Repository: https://varungiri.r-universe.dev
Date/Publication: 2023-07-19 15:47:27 UTC
RemoteUrl: https://github.com/varungiri/rxnsim
RemoteRef: HEAD
RemoteSha: e235374befe191864cd6a01fdde37b055a813b4c
Packaged: 2026-10-17 08:49:18 UTC; root