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.

Author
Varun Giri [aut, cre]
Date of publication
2015-04-08 12:07:02
Maintainer
Varun Giri <varungiri@gmail.com>
License
GPL
Version
1.0.1

View on CRAN

Man pages

ms.compute
Computes Similarity of Molecules
rs.clearCache
Clears Fingerprint Cache
rs.compute
Computes Similarity of Reactions
rs.makeDB
Converts Text File to Reaction Database
rs.mask
Masks a Sub-structure in Input Molecule or Reaction
RxnSim-package
Functions to compute chemical reaction and molecular...

Files in this package

RxnSim
RxnSim/inst
RxnSim/inst/DB
RxnSim/inst/DB/Metadata.txt
RxnSim/inst/DB/RheaData_v60.txt
RxnSim/NAMESPACE
RxnSim/demo
RxnSim/demo/rsim.R
RxnSim/demo/masking.R
RxnSim/demo/msim.R
RxnSim/demo/caching.R
RxnSim/demo/sim.matrix.R
RxnSim/demo/standardize.R
RxnSim/demo/00Index
RxnSim/CHANGELOG
RxnSim/NEWS
RxnSim/R
RxnSim/R/RxnSimHelper.R
RxnSim/R/RxnSim.R
RxnSim/R/RxnSimMask.R
RxnSim/MD5
RxnSim/DESCRIPTION
RxnSim/man
RxnSim/man/rs.compute.Rd
RxnSim/man/RxnSim-package.Rd
RxnSim/man/rs.mask.Rd
RxnSim/man/rs.makeDB.Rd
RxnSim/man/rs.clearCache.Rd
RxnSim/man/ms.compute.Rd