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.

AuthorVarun Giri [aut, cre]
Date of publication2015-04-08 12:07:02
MaintainerVarun Giri <varungiri@gmail.com>
LicenseGPL
Version1.0.1

View on CRAN

Files

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

Questions? Problems? Suggestions? or email at ian@mutexlabs.com.

Please suggest features or report bugs with the GitHub issue tracker.

All documentation is copyright its authors; we didn't write any of that.