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.

Install the latest version of this package by entering the following in R:
install.packages("RxnSim")
AuthorVarun Giri [aut, cre]
Date of publication2015-04-08 12:07:02
MaintainerVarun Giri <varungiri@gmail.com>
LicenseGPL
Version1.0.1

View on CRAN

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

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